chempirical

Pentifylline

C13H20N4O2CAS 1028-33-7264.33 g/mol

Open in Covalent MOL file
NONNNO

Properties

Molecular formula
C13H20N4O2
Molar mass
264.33 g/mol
Exact mass
264.1586 Da
Melting point
82.5 °C
logP
1.01Crippen estimate
Polar surface area
61.8 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
1028-33-7
SMILES
CCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey
MRWQRJMESRRJJB-UHFFFAOYSA-N
InChI
InChI=1S/C13H20N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9H,4-8H2,1-3H3

Weigh it out

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

Names and synonyms

14 names · show all
  • 1H-Purine-2,6-dione, 1-hexyl-3,7-dihydro-3,7-dimethyl-
  • Theobromine, 1-hexyl-
  • 1-Hexyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione
  • Cosaldon
  • 1-Hexyl-3,7-dimethylxanthine
  • 1-Hexyltheobromine
  • 1-n-Hexyl-3,7-dimethyl-xanthine
  • 3,7-Dimethyl-1-hexyl-1H,3H-purin-2,6-dione
  • SK 7
  • Hexyltheobromine
  • SK 7 (pharmaceutical)
  • Cosadon
  • 1-Hexyl-3,7-dimethylpurine-2,6-dione
  • 1-Hexyl-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione

Work with Pentifylline

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-Chloropropyl)theobromine74409-52-272 % similar Pentoxifylline6493-05-670 % similar 1,3-Dipropyl-7-methylxanthine31542-63-965 % similar Caffeine58-08-259 % similar 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-, hydrate (1:1)5743-12-455 % similar Etofylline519-37-943 % similar Proxyphylline603-00-939 % similar Acefylline652-37-939 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook