Metabolite Hypoxanthine

Name

Hypoxanthine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 136.1115
Monoisotopic: 136.03851077

Chemical Formula

C₅H₄N₄O

InChI Key

FDGQSTZJBFJUBT-UHFFFAOYSA-N

InChI

InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)

IUPAC Name

6,7-dihydro-3H-purin-6-one

SMILES

OC1=NC=NC2=C1NC=N2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)	GC-MS	splash10-0159-3970000000-0d844fae4a1ffe158823
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	GC-MS	splash10-014i-1790000000-ae93bf8bf07b30b65e1a
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)	GC-MS	splash10-00di-9340000000-1184c503fb61344c4853
GC-MS Spectrum - GC-MS (2 TMS)	GC-MS	splash10-014i-3590000000-a419976950afe7934cbc
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a5i-8900000000-e20eb5d939a2c406a6e2
GC-MS Spectrum - EI-B	GC-MS	splash10-000i-9800000000-9c266d6963658e9d2cf1
GC-MS Spectrum - GC-EI-TOF	GC-MS	splash10-0159-3970000000-0d844fae4a1ffe158823
GC-MS Spectrum - GC-EI-TOF	GC-MS	splash10-014i-1790000000-ae93bf8bf07b30b65e1a
GC-MS Spectrum - GC-EI-TOF	GC-MS	splash10-00di-9340000000-1184c503fb61344c4853
GC-MS Spectrum - GC-MS	GC-MS	splash10-014i-3590000000-a419976950afe7934cbc
GC-MS Spectrum - GC-EI-TOF	GC-MS	splash10-014i-2890000000-3be4d08be45781881bc1
GC-MS Spectrum - GC-EI-TOF	GC-MS	splash10-014i-1590000000-bb6f003bfa7bd04628a1
Mass Spectrum (Electron Ionization)	MS	splash10-000i-8900000000-ebf57ea530a2d4e31ffa
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	LC-MS/MS	splash10-000i-0900000000-2b36c20acd9973b317f5
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	LC-MS/MS	splash10-0api-9800000000-fb4e3cccb7d27d119feb
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	LC-MS/MS	splash10-0aor-9200000000-33c2f9eedf9a878530be
MS/MS Spectrum - EI-B (HITACHI M-80) , Positive	LC-MS/MS	splash10-000i-9800000000-9c266d6963658e9d2cf1
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	LC-MS/MS	splash10-000i-0910000000-4da64abddc3ac8ab573a
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	LC-MS/MS	splash10-014i-1900000000-859f61101b12be0b2978
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	LC-MS/MS	splash10-014i-1900000000-f5d899e7988568d5bcab
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	LC-MS/MS	splash10-000i-0900000000-e19e6d04568d3560eb4a
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	LC-MS/MS	splash10-000i-0910000000-8def0d2ec82152826763
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	LC-MS/MS	splash10-014i-2900000000-a8361951a2f702a217c7
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	LC-MS/MS	splash10-000i-0900000000-3f653a7c81b328e46cb5
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	LC-MS/MS	splash10-014i-0080290000-be98ce43421dbf9007fa
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	LC-MS/MS	splash10-000i-0930030000-56ea204dcb077bc174c2
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	LC-MS/MS	splash10-0006-9000000000-4c2d1980f9e5e4b720a5
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	LC-MS/MS	splash10-000i-0900000000-26b3c93bc9dea5a88032
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	LC-MS/MS	splash10-000i-1900000000-c367cd4c23aea0f74ecb
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	LC-MS/MS	splash10-000l-8900000000-91e35cdcc11d357119f0
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	LC-MS/MS	splash10-0006-9100000000-4fb8f4ee2d35aa874617
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	LC-MS/MS	splash10-014l-9000000000-7934b3037f39d69fc40a
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	LC-MS/MS	splash10-014i-9000000000-ad93e267446292bf247b
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	LC-MS/MS	splash10-014i-9000000000-4b8f9e13ed7adf0888c2
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	LC-MS/MS	splash10-014i-9000000000-f295755f591e27bb9f07
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	LC-MS/MS	splash10-014i-9000000000-aee48a44f42a4b767844
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	LC-MS/MS	splash10-014i-9000000000-f5ebd92e86cf00f28cf1
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	LC-MS/MS	splash10-014i-9000000000-9a1ad1aa2d8fb621b608
LC-MS/MS Spectrum - LC-ESI-QQ , negative	LC-MS/MS	splash10-000i-1900000000-c367cd4c23aea0f74ecb
LC-MS/MS Spectrum - LC-ESI-QQ , negative	LC-MS/MS	splash10-000l-8900000000-f8c3fcf312f201115f52
LC-MS/MS Spectrum - LC-ESI-QQ , negative	LC-MS/MS	splash10-0006-9100000000-1088187ef16c41e5fd58
LC-MS/MS Spectrum - LC-ESI-QQ , negative	LC-MS/MS	splash10-014l-9000000000-7934b3037f39d69fc40a
LC-MS/MS Spectrum - LC-ESI-QQ , negative	LC-MS/MS	splash10-014i-9000000000-ad93e267446292bf247b
LC-MS/MS Spectrum - LC-ESI-ITFT , negative	LC-MS/MS	splash10-0006-9000000000-fba535f8767b852493f1
LC-MS/MS Spectrum - LC-ESI-ITFT , negative	LC-MS/MS	splash10-000i-0900000000-26b3c93bc9dea5a88032
MS/MS Spectrum - , negative	LC-MS/MS	splash10-000l-5900000000-835823cc21e116df8128
LC-MS/MS Spectrum - LC-ESI-QQ , positive	LC-MS/MS	splash10-014i-9000000000-4b8f9e13ed7adf0888c2
LC-MS/MS Spectrum - LC-ESI-QQ , positive	LC-MS/MS	splash10-014i-9000000000-f295755f591e27bb9f07
LC-MS/MS Spectrum - LC-ESI-QQ , positive	LC-MS/MS	splash10-014i-9000000000-aee48a44f42a4b767844
LC-MS/MS Spectrum - LC-ESI-QQ , positive	LC-MS/MS	splash10-014i-9000000000-f5ebd92e86cf00f28cf1
LC-MS/MS Spectrum - LC-ESI-QQ , positive	LC-MS/MS	splash10-014i-9000000000-9a1ad1aa2d8fb621b608
LC-MS/MS Spectrum - LC-ESI-IT , positive	LC-MS/MS	splash10-000i-2900000000-dc5e86acd04180efda0a
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-014i-2900000000-a8361951a2f702a217c7
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-000i-0900000000-3f653a7c81b328e46cb5
MS/MS Spectrum - , positive	LC-MS/MS	splash10-000i-0900000000-eff9983d19a7717c7d0d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-244706a8700c5b44660d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-d0a504875c449aaf6ffe
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-3900000000-fab0a17aa0e784d5c82a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0aor-5900000000-ce345ab08c63e19beee2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00xu-9500000000-8152dcf1e706d2c23f1d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kf-9000000000-7f0e80ec0148815ece65
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-244706a8700c5b44660d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-3900000000-880690f56d392b31f14e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-091d50cdaaafbc0e67b1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00xu-9400000000-f4ea0d34819de51a79f8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0aor-6900000000-de88cc8d702d4a8505b6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kf-9000000000-9336e786eca483e09b7a
1H NMR Spectrum	1D NMR	Not Applicable
1H NMR Spectrum	1D NMR	Not Applicable
13C NMR Spectrum	1D NMR	Not Applicable
1H NMR Spectrum	1D NMR	Not Applicable
13C NMR Spectrum	1D NMR	Not Applicable
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable
[1H,1H] 2D NMR Spectrum	2D NMR	Not Applicable
[1H,13C] 2D NMR Spectrum	2D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	121.381752	predicted	DarkChem Lite v0.1.0
[M-H]-	121.328552	predicted	DarkChem Lite v0.1.0
[M-H]-	121.471852	predicted	DarkChem Lite v0.1.0
[M-H]-	122.39554	predicted	DeepCCS 1.0 (2019)
[M-H]-	121.381752	predicted	DarkChem Lite v0.1.0
[M-H]-	121.328552	predicted	DarkChem Lite v0.1.0
[M-H]-	121.471852	predicted	DarkChem Lite v0.1.0
[M-H]-	122.39554	predicted	DeepCCS 1.0 (2019)
[M+H]+	122.382552	predicted	DarkChem Lite v0.1.0
[M+H]+	122.442352	predicted	DarkChem Lite v0.1.0
[M+H]+	122.364452	predicted	DarkChem Lite v0.1.0
[M+H]+	124.537766	predicted	DeepCCS 1.0 (2019)
[M+H]+	122.382552	predicted	DarkChem Lite v0.1.0
[M+H]+	122.442352	predicted	DarkChem Lite v0.1.0
[M+H]+	122.364452	predicted	DarkChem Lite v0.1.0
[M+H]+	124.537766	predicted	DeepCCS 1.0 (2019)
[M+Na]+	121.893052	predicted	DarkChem Lite v0.1.0
[M+Na]+	121.948852	predicted	DarkChem Lite v0.1.0
[M+Na]+	133.26193	predicted	DeepCCS 1.0 (2019)
[M+Na]+	121.893052	predicted	DarkChem Lite v0.1.0
[M+Na]+	121.948852	predicted	DarkChem Lite v0.1.0
[M+Na]+	133.26193	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0000157
KEGG Compound: C00262
ChemSpider: 768
BindingDB: 82018
ChEBI: 17368
ChEMBL: CHEMBL1427
ZINC: ZINC000018153302
PDBe Ligand: HPA
Wikipedia: Hypoxanthine

Predicted Properties

Property	Value	Source
Water Solubility	2.2 mg/mL	ALOGPS
logP	-0.74	ALOGPS
logP	-0.36	Chemaxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	9.41	Chemaxon
pKa (Strongest Basic)	2.28	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	70.14 Å²	Chemaxon
Rotatable Bond Count	0	Chemaxon
Refractivity	35.61 m³·mol^-1	Chemaxon
Polarizability	11.78 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Hypoxanthine

Structure for Hypoxanthine

Collision Cross Sections (CCS)