Metabolite oxypurinol

Name

oxypurinol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 152.1109
Monoisotopic: 152.033425392

Chemical Formula

C₅H₄N₄O₂

InChI Key

HXNFUBHNUDHIGC-UHFFFAOYSA-N

InChI

InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)

IUPAC Name

1H,2H,4H,5H,6H-pyrazolo[3,4-d]pyrimidine-4,6-dione

SMILES

O=C1NC(=O)C2=CNNC2=N1

Reactions

Allopurinol

oxypurinol

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0zn9-4900000000-837f8f7de41a018a7868
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	LC-MS/MS	splash10-0w29-4900000000-2b2a5e7237cb7a9dd60e
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	LC-MS/MS	splash10-0ab9-9700000000-8017eefe2f766f6a3382
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	LC-MS/MS	splash10-0690-9100000000-b997025b96b7398143d2
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	LC-MS/MS	splash10-0f79-0900000000-3de88a143c5683886f8d
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative	LC-MS/MS	splash10-0udi-0900000000-cbc9adb0643d1712be57
LC-MS/MS Spectrum - LC-ESI-QTOF , negative	LC-MS/MS	splash10-0udi-0900000000-cbc9adb0643d1712be57
LC-MS/MS Spectrum - LC-ESI-QTOF , positive	LC-MS/MS	splash10-0f79-0900000000-3de88a143c5683886f8d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0900000000-296ea3b3478bdbfd6247
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0900000000-13f80824a1552355e7a8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0900000000-093adbd6110fd9ba0b0d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9200000000-7ba2fe3df7bfe252fd54
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-7900000000-1848fa92f97fbb6cb370
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6x-9100000000-ab4ff475dbd091b68b12
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0900000000-ffa811e1381c5bd59cd5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0900000000-7132ddb67dd376cb5308
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-3900000000-d10f3ca2d1100eb7b99b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9200000000-e4c55d73f7c3d41a4f57
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6x-9100000000-ceaac3f024b1ab3cec37
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-9700000000-c8b58cf33ccdd4d22fe5
1H NMR Spectrum	1D NMR	Not Applicable
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D 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]-	127.5443877	predicted	DarkChem Lite v0.1.0
[M-H]-	135.2754758	predicted	DarkChem Standard v0.1.0
[M-H]-	127.5468877	predicted	DarkChem Lite v0.1.0
[M-H]-	127.5886877	predicted	DarkChem Lite v0.1.0
[M-H]-	123.30826	predicted	DeepCCS 1.0 (2019)
[M-H]-	127.5443877	predicted	DarkChem Lite v0.1.0
[M-H]-	135.2754758	predicted	DarkChem Standard v0.1.0
[M-H]-	127.5468877	predicted	DarkChem Lite v0.1.0
[M-H]-	127.5886877	predicted	DarkChem Lite v0.1.0
[M-H]-	123.30826	predicted	DeepCCS 1.0 (2019)
[M+H]+	127.7899877	predicted	DarkChem Lite v0.1.0
[M+H]+	138.478771	predicted	DarkChem Standard v0.1.0
[M+H]+	127.8237877	predicted	DarkChem Lite v0.1.0
[M+H]+	127.8309877	predicted	DarkChem Lite v0.1.0
[M+H]+	127.17339	predicted	DeepCCS 1.0 (2019)
[M+H]+	127.7899877	predicted	DarkChem Lite v0.1.0
[M+H]+	138.478771	predicted	DarkChem Standard v0.1.0
[M+H]+	127.8237877	predicted	DarkChem Lite v0.1.0
[M+H]+	127.8309877	predicted	DarkChem Lite v0.1.0
[M+H]+	127.17339	predicted	DeepCCS 1.0 (2019)
[M+Na]+	127.9563877	predicted	DarkChem Lite v0.1.0
[M+Na]+	127.8111877	predicted	DarkChem Lite v0.1.0
[M+Na]+	127.8819877	predicted	DarkChem Lite v0.1.0
[M+Na]+	127.8307877	predicted	DarkChem Lite v0.1.0
[M+Na]+	136.24437	predicted	DeepCCS 1.0 (2019)
[M+Na]+	127.9563877	predicted	DarkChem Lite v0.1.0
[M+Na]+	127.8111877	predicted	DarkChem Lite v0.1.0
[M+Na]+	127.8819877	predicted	DarkChem Lite v0.1.0
[M+Na]+	127.8307877	predicted	DarkChem Lite v0.1.0
[M+Na]+	136.24437	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0000786
KEGG Compound: C07599
ChemSpider: 4483
BindingDB: 50423777
ChEBI: 28315
ChEMBL: CHEMBL859
ZINC: ZINC000084462581
PDBe Ligand: 141
Wikipedia: Oxipurinol

Predicted Properties

Property	Value	Source
Water Solubility	4.58 mg/mL	ALOGPS
logP	-0.65	ALOGPS
logP	-1.7	Chemaxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	6.25	Chemaxon
pKa (Strongest Basic)	2.09	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	82.59 Å²	Chemaxon
Rotatable Bond Count	0	Chemaxon
Refractivity	55.35 m³·mol^-1	Chemaxon
Polarizability	12.6 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 oxypurinol

Structure for oxypurinol

Collision Cross Sections (CCS)