chempirical

1-Methylxanthine

C6H6N4O2CAS 6136-37-4166.14 g/mol

Open in Covalent MOL file
NHONNHNO
Phenol

Properties

Molecular formula
C6H6N4O2
Molar mass
166.14 g/mol
Exact mass
166.0491 Da
Melting point
335 °C (decomposes)
logP
-0.64Crippen estimate
Polar surface area
83.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
0

Identifiers

CAS number
6136-37-4
SMILES
Cn1c(O)nc2[nH]cnc2c1=O
InChIKey
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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • 1H-Purine-2,6-dione, 3,9-dihydro-1-methyl-
  • Xanthine, 1-methyl-
  • 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-
  • 3,9-Dihydro-1-methyl-1H-purine-2,6-dione
  • 1-Methyl-3,7-dihydro-purine-2,6-dione
  • 1-Methyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione
  • 2-Hydroxy-1-methyl-6,9-dihydro-1H-purin-6-one

Work with 1-Methylxanthine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Theophylline58-55-949 % similar Aminophylline317-34-047 % similar 1,3-Dimethylxanthine monohydrate5967-84-045 % similar Paraxanthine611-59-645 % similar Ibmx28822-58-441 % similar Xanthine69-89-639 % similar 6-Thioxanthine2002-59-737 % similar 2-Thioxanthine2487-40-337 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3-Methylxanthine1076-22-8 7-Methylxanthine552-62-5 2,3-Pyrazinedicarboxamide6164-78-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook