chempirical

3,7-Dihydro-3-methyl-7-propyl-1H-purine-2,6-dione

C9H12N4O2CAS 55242-64-3208.22 g/mol

Open in Covalent MOL file
NNOHNON
Phenol

Properties

Molecular formula
C9H12N4O2
Molar mass
208.22 g/mol
Exact mass
208.0960 Da
Melting point
250–252 °C
logP
0.25Crippen estimate
Polar surface area
72.9 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Identifiers

CAS number
55242-64-3
SMILES
CCCn1cnc2c1c(O)nc(=O)n2C
InChIKey
MHNVSFOURBQRPK-UHFFFAOYSA-N
InChI
InChI=1S/C9H12N4O2/c1-3-4-13-5-10-7-6(13)8(14)11-9(15)12(7)2/h5H,3-4H2,1-2H3,(H,11,14,15)

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Names and synonyms

5 names
  • 1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-7-propyl-
  • 3-Methyl-7-propylxanthine
  • 3-Methyl-7-n-propylxanthine
  • 3-Methyl-7-propylpurine-2,6-dione
  • 3-Methyl-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Work with 3,7-Dihydro-3-methyl-7-propyl-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

Theobromine83-67-063 % similar 3-Methylxanthine1076-22-846 % similar Etofylline519-37-942 % similar 8-Bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1H-purine-2,6-dione666816-98-440 % similar Proxyphylline603-00-938 % similar Pentifylline1028-33-736 % similar Acefylline652-37-936 % similar 1,3-Dipropyl-7-methylxanthine31542-63-935 % similar

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

Same formula

4-(5-Nitropyridin-2-yl)piperazine82205-58-1 3,7-Dihydro-1,3,7,8-tetramethyl-1H-purine-2,6-dione832-66-6

Elsewhere

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