chempirical

7-Methylxanthine

C6H6N4O2CAS 552-62-5166.14 g/mol

Open in Covalent MOL file
NNNOHNHO
Phenol

Properties

Molecular formula
C6H6N4O2
Molar mass
166.14 g/mol
Exact mass
166.0491 Da
Melting point
above 300 °C
logP
-0.23Crippen estimate
Polar surface area
84.1 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
0

Identifiers

CAS number
552-62-5
SMILES
Cn1cnc2nc(O)nc(O)c21
InChIKey
PFWLFWPASULGAN-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)

Weigh it out

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

Names and synonyms

4 names
  • 1H-Purine-2,6-dione, 3,7-dihydro-7-methyl-
  • Heteroxanthine
  • 3,7-Dihydro-7-methyl-1H-purine-2,6-dione
  • NSC 7861

Work with 7-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

7-Methylguanine578-76-746 % similar Paraxanthine611-59-646 % similar Theobromine83-67-046 % similar 2,6-Dichloro-7-methyl-7H-purine2273-93-045 % similar Lumazine487-21-842 % similar 7-Methyladenine935-69-338 % similar Lumichrome1086-80-237 % similar 5-Chlorouracil1820-81-135 % similar

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

Same formula

3-Methylxanthine1076-22-8 1-Methylxanthine6136-37-4 2,3-Pyrazinedicarboxamide6164-78-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook