chempirical

3,7-Dihydro-1,3,7,8-tetramethyl-1H-purine-2,6-dione

C9H12N4O2CAS 832-66-6208.22 g/mol

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NONONN

Properties

Molecular formula
C9H12N4O2
Molar mass
208.22 g/mol
Exact mass
208.0960 Da
Melting point
206–208 °C
logP
-0.72Crippen estimate
Polar surface area
61.8 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
0

Identifiers

CAS number
832-66-6
SMILES
Cc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey
LFHHOHMIVKIHMG-UHFFFAOYSA-N
InChI
InChI=1S/C9H12N4O2/c1-5-10-7-6(11(5)2)8(14)13(4)9(15)12(7)3/h1-4H3

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Names and synonyms

6 names
  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7,8-tetramethyl-
  • Xanthine, 1,3,7,8-tetramethyl-
  • Methylcaffeine
  • 8-Methylcaffeine
  • 1,3,7,8-Tetramethylxanthine
  • 1,3,7,8-Tetramethylpurine-2,6-dione

Work with 3,7-Dihydro-1,3,7,8-tetramethyl-1H-purine-2,6-dione

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

Theacrine2309-49-153 % similar Caffeine58-08-250 % similar 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-, hydrate (1:1)5743-12-446 % similar Etofylline519-37-942 % similar Proxyphylline603-00-940 % similar Acefylline652-37-940 % similar Doxofylline69975-86-640 % similar 8-Chlorotheophylline85-18-738 % similar

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

Same formula

3,7-Dihydro-3-methyl-7-propyl-1H-purine-2,6-dione55242-64-3 4-(5-Nitropyridin-2-yl)piperazine82205-58-1

Elsewhere

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