chempirical

1,3-Dipropyl-7-methylxanthine

C12H18N4O2CAS 31542-63-9250.30 g/mol

Open in Covalent MOL file
NONNNO

Properties

Molecular formula
C12H18N4O2
Molar mass
250.30 g/mol
Exact mass
250.1430 Da
Melting point
114–116 °C
logP
0.72Crippen estimate
Polar surface area
61.8 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Identifiers

CAS number
31542-63-9
SMILES
CCCn1c(=O)c2c(ncn2C)n(CCC)c1=O
InChIKey
QVAYTZAGDQIWMB-UHFFFAOYSA-N
InChI
InChI=1S/C12H18N4O2/c1-4-6-15-10-9(14(3)8-13-10)11(17)16(7-5-2)12(15)18/h8H,4-7H2,1-3H3

Weigh it out

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

Names and synonyms

6 names
  • 1H-Purine-2,6-dione, 3,7-dihydro-7-methyl-1,3-dipropyl-
  • Heteroxanthine, 1,3-dipropyl-
  • 3,7-Dihydro-7-methyl-1,3-dipropyl-1H-purine-2,6-dione
  • 7-Methyl-1,3-dipropylxanthine
  • 1,3-Dipropylheteroxanthine
  • SC 5192

Work with 1,3-Dipropyl-7-methylxanthine

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

Caffeine58-08-252 % similar 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-, hydrate (1:1)5743-12-449 % similar Etofylline519-37-937 % similar 6-Amino-1,3-dipropyl-2,4(1H,3H)-pyrimidinedione41862-14-036 % similar 3,7-Dihydro-3-methyl-7-propyl-1H-purine-2,6-dione55242-64-335 % similar Paraxanthine611-59-634 % similar Theobromine83-67-034 % similar Proxyphylline603-00-933 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook