chempirical

8-(Dimethylamino)-3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione

C9H13N5O2CAS 5426-47-1223.24 g/mol

Open in Covalent MOL file
NNONONNH
Tertiary amine

Properties

Molecular formula
C9H13N5O2
Molar mass
223.24 g/mol
Exact mass
223.1069 Da
Melting point
337–338 °C
logP
-0.97Crippen estimate
Polar surface area
75.9 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
1

Identifiers

CAS number
5426-47-1
SMILES
CN(C)c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIKey
QOFFIYLUCIEBBX-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N5O2/c1-12(2)8-10-5-6(11-8)13(3)9(16)14(4)7(5)15/h1-4H3,(H,10,11)

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Names and synonyms

6 names
  • 1H-Purine-2,6-dione, 8-(dimethylamino)-3,9-dihydro-1,3-dimethyl-
  • Theophylline, 8-(dimethylamino)-
  • 1H-Purine-2,6-dione, 8-(dimethylamino)-3,7-dihydro-1,3-dimethyl-
  • 8-(Dimethylamino)theophylline
  • 8-(Dimethylamino)-1,3-dimethylxanthine
  • NSC 14107

Work with 8-(Dimethylamino)-3,9-dihydro-1,3-dimethyl-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

1,3-Dimethyluric acid944-73-064 % similar 8-Chlorotheophylline85-18-762 % similar 3,9-Dihydro-1,3-dimethyl-8-(phenylmethyl)-1H-purine-2,6-dione2879-15-450 % similar Theophylline58-55-948 % similar Aminophylline317-34-046 % similar 1,3-Dimethylxanthine monohydrate5967-84-044 % similar Pamabrom606-04-244 % similar Dimenhydrinate523-87-543 % similar

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

Elsewhere

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