Metabolite 1-Methylxanthine

Name
1-Methylxanthine
Description
Not Available
Structure
Synonyms
Not Available
UNII
7EE8WCA32U
CAS number
Not Available
Weight
Average: 166.1374
Monoisotopic: 166.049075456
Chemical Formula
C6H6N4O2
InChI Key
MVOYJPOZRLFTCP-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)
IUPAC Name
1-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
SMILES
CN1C(=O)NC2=C(NC=N2)C1=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0apr-3900000000-88bd492326591e730086
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-2cd0d37273ba356fe66e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1900000000-dc3c4cc5a8338046d18a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03yi-4900000000-5801cbc4a51368e2c6b3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9300000000-dc587623303c5a00a253
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-2bd8780d15eabc94f4c9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9100000000-aee3c683f61259cb2c74
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-132.5868682
predicted
DarkChem Lite v0.1.0
[M-H]-134.3936589
predicted
DarkChem Standard v0.1.0
[M-H]-132.8097682
predicted
DarkChem Lite v0.1.0
[M-H]-132.8880682
predicted
DarkChem Lite v0.1.0
[M-H]-123.71677
predicted
DeepCCS 1.0 (2019)
[M+H]+133.3491682
predicted
DarkChem Lite v0.1.0
[M+H]+133.2408682
predicted
DarkChem Lite v0.1.0
[M+H]+133.1360682
predicted
DarkChem Lite v0.1.0
[M+H]+133.2913682
predicted
DarkChem Lite v0.1.0
[M+H]+126.83552
predicted
DeepCCS 1.0 (2019)
[M+Na]+132.8670682
predicted
DarkChem Lite v0.1.0
[M+Na]+132.9287682
predicted
DarkChem Lite v0.1.0
[M+Na]+132.9370682
predicted
DarkChem Lite v0.1.0
[M+Na]+132.8935682
predicted
DarkChem Lite v0.1.0
[M+Na]+136.10371
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0010738
KEGG Compound
C16358
ChemSpider
72464
BindingDB
82020
ChEBI
68444
ChEMBL
CHEMBL1250
ZINC
ZINC000013517144
Predicted Properties
PropertyValueSource
Water Solubility11.7 mg/mLALOGPS
logP-0.46ALOGPS
logP0.017Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)7.91Chemaxon
pKa (Strongest Basic)-0.72Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area78.09 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity41.82 m3·mol-1Chemaxon
Polarizability14.8 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon