Metabolite 3-methylxanthine

Name

3-methylxanthine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

WS6X982OEC

CAS number

Not Available

Weight

Average: 166.1374
Monoisotopic: 166.049075456

Chemical Formula

C₆H₆N₄O₂

InChI Key

GMSNIKWWOQHZGF-UHFFFAOYSA-N

InChI

InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)

IUPAC Name

3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

SMILES

CN1C2=C(NC=N2)C(=O)NC1=O

Reactions

Theophylline

3-methylxanthine

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-01bj-5900000000-e52c5f846a0fa5fe07ef
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	LC-MS/MS	splash10-004i-1900000000-ddc5f6a902d7bbd1fb47
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	LC-MS/MS	splash10-01b9-1900000000-c8fefaf49ff542098257
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	LC-MS/MS	splash10-0006-9100000000-e21e77b88dfb9995efdd
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	LC-MS/MS	splash10-014i-1900000000-e5e3ab4240496c2d1174
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative	LC-MS/MS	splash10-014i-0900000000-18cbc6f55db32d03e9fb
LC-MS/MS Spectrum - LC-ESI-QTOF , negative	LC-MS/MS	splash10-014i-0900000000-18cbc6f55db32d03e9fb
LC-MS/MS Spectrum - LC-ESI-QTOF , positive	LC-MS/MS	splash10-014i-1900000000-e5e3ab4240496c2d1174
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-d20928f755883b5fb99a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-baece2cd07ef2a20e65d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-9600000000-b4196f55956ecf5fbe41
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-4dc7787884d710f3599e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9200000000-30425e90f2819eeab570
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ke-9200000000-3e66c3db16b2b8908a83
1H 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]-	133.1842682	predicted	DarkChem Lite v0.1.0
[M-H]-	133.0235682	predicted	DarkChem Lite v0.1.0
[M-H]-	133.3905682	predicted	DarkChem Lite v0.1.0
[M-H]-	133.1708682	predicted	DarkChem Lite v0.1.0
[M-H]-	121.00172	predicted	DeepCCS 1.0 (2019)
[M+H]+	133.4433682	predicted	DarkChem Lite v0.1.0
[M+H]+	133.2585682	predicted	DarkChem Lite v0.1.0
[M+H]+	133.3595682	predicted	DarkChem Lite v0.1.0
[M+H]+	133.2562682	predicted	DarkChem Lite v0.1.0
[M+H]+	124.7166	predicted	DeepCCS 1.0 (2019)
[M+Na]+	133.2432682	predicted	DarkChem Lite v0.1.0
[M+Na]+	133.1080682	predicted	DarkChem Lite v0.1.0
[M+Na]+	133.1912682	predicted	DarkChem Lite v0.1.0
[M+Na]+	134.30305	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0001886
KEGG Compound: C16357
ChemSpider: 63805
BindingDB: 50001515
ChEBI: 62208
ChEMBL: CHEMBL619
ZINC: ZINC000004685854

Predicted Properties

Property	Value	Source
Water Solubility	12.7 mg/mL	ALOGPS
logP	-0.46	ALOGPS
logP	-0.99	Chemaxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	7.86	Chemaxon
pKa (Strongest Basic)	-0.76	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	78.09 Å²	Chemaxon
Rotatable Bond Count	0	Chemaxon
Refractivity	40.04 m³·mol^-1	Chemaxon
Polarizability	14.75 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 3-methylxanthine

Structure for 3-methylxanthine

Collision Cross Sections (CCS)