chempirical

Furafylline

C12H12N4O3CAS 80288-49-9260.25 g/mol

Open in Covalent MOL file
NONONOHN

Properties

Molecular formula
C12H12N4O3
Molar mass
260.25 g/mol
Exact mass
260.0909 Da
logP
0.37Crippen estimate
Polar surface area
85.8 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Identifiers

CAS number
80288-49-9
SMILES
Cc1nc2c(=O)n(C)c(=O)n(Cc3ccco3)c2[nH]1
InChIKey
KGQZGCIVHYLPBH-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N4O3/c1-7-13-9-10(14-7)16(6-8-4-3-5-19-8)12(18)15(2)11(9)17/h3-5H,6H2,1-2H3,(H,13,14)

Weigh it out

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

Names and synonyms

3 names
  • 1H-Purine-2,6-dione, 3-(2-furanylmethyl)-3,9-dihydro-1,8-dimethyl-
  • 1H-Purine-2,6-dione, 3-(2-furanylmethyl)-3,7-dihydro-1,8-dimethyl-
  • 3-(2-Furanylmethyl)-3,9-dihydro-1,8-dimethyl-1H-purine-2,6-dione

Work with Furafylline

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

3,9-Dihydro-1,3-dimethyl-8-(phenylmethyl)-1H-purine-2,6-dione2879-15-442 % similar 8-Chlorotheophylline85-18-738 % similar 1,3-Dimethyluric acid944-73-038 % similar Theophylline58-55-936 % similar 8-(Dimethylamino)-3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione5426-47-136 % similar Ibmx28822-58-436 % similar Aminophylline317-34-036 % similar 1,3-Dimethylxanthine monohydrate5967-84-034 % similar

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

Same formula

Benznidazole22994-85-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook