chempirical

3,9-Dihydro-1,3-dimethyl-8-(phenylmethyl)-1H-purine-2,6-dione

C14H14N4O2CAS 2879-15-4270.29 g/mol

Open in Covalent MOL file
NONNHNO

Properties

Molecular formula
C14H14N4O2
Molar mass
270.29 g/mol
Exact mass
270.1117 Da
Melting point
286–287 °C
logP
0.55Crippen estimate
Polar surface area
72.7 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
2879-15-4
SMILES
Cn1c(=O)c2nc(Cc3ccccc3)[nH]c2n(C)c1=O
InChIKey
SWKGFZTXWQMFLK-UHFFFAOYSA-N
InChI
InChI=1S/C14H14N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,16)

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Names and synonyms

6 names
  • 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-8-(phenylmethyl)-
  • Theophylline, 8-benzyl-
  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-
  • 8-Benzyltheophylline
  • NSC 14131
  • 8-Benzyltheophyline

Work with 3,9-Dihydro-1,3-dimethyl-8-(phenylmethyl)-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

8-Chlorotheophylline85-18-753 % similar 1,3-Dimethyluric acid944-73-052 % similar 8-(Dimethylamino)-3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione5426-47-150 % similar Theophylline58-55-948 % similar Dimenhydrinate523-87-548 % similar Aminophylline317-34-046 % similar 1,3-Dimethylxanthine monohydrate5967-84-045 % similar Pamabrom606-04-242 % similar

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

Elsewhere

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