chempirical

3-Methylxanthine

C6H6N4O2CAS 1076-22-8166.14 g/mol

Open in Covalent MOL file
NONOHNHN
Phenol

Properties

Molecular formula
C6H6N4O2
Molar mass
166.14 g/mol
Exact mass
166.0491 Da
Melting point
above 300 °C
logP
-0.64Crippen estimate
Polar surface area
83.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
0

Identifiers

CAS number
1076-22-8
SMILES
Cn1c(=O)nc(O)c2nc[nH]c21
InChIKey
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)

Weigh it out

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

Names and synonyms

12 names
  • 3-Methyl-3,9-dihydro-purine-2,6-dione
  • 1H-Purine-2,6-dione, 3,9-dihydro-3-methyl-
  • Xanthine, 3-methyl-
  • 1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-
  • 3,9-Dihydro-3-methyl-1H-purine-2,6-dione
  • 3-Methyl-3,7-dihydro-1H-purine-2,6-dione
  • NSC 515466
  • 3-Methyl-3,7-dihydropurine-2,6-dione
  • 3-Methyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione
  • 3-Methyl-1H-purine-2,6(3H,7H)-dione
  • 3-Methyl-7H-purine-2,6-dione
  • 3-Methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Work with 3-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

Theobromine83-67-049 % similar Theophylline58-55-949 % similar 3,7-Dihydro-3-methyl-7-propyl-1H-purine-2,6-dione55242-64-346 % similar 1,3-Dimethylxanthine monohydrate5967-84-045 % similar Aminophylline317-34-043 % similar 6-Amino-1-methyl-5-nitroso-2,4(1H,3H)-pyrimidinedione6972-78-739 % similar Xanthine69-89-639 % similar Ibmx28822-58-438 % similar

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

Same formula

7-Methylxanthine552-62-5 1-Methylxanthine6136-37-4 2,3-Pyrazinedicarboxamide6164-78-9

Elsewhere

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