Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Pentifylline [INN:BAN:DCF]
RN: 1028-33-7
UNII: MBM1C4K26S
InChIKey: MRWQRJMESRRJJB-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C13-H20-N4-O2

Molecular Weight

  • 264.327
 
* denotes mobile formatted website

Links to Resources


Search for this InChIKey on the Web

Names and Synonyms

Name of Substance

  • Pentifylline
  • Pentifylline [INN:BAN:DCF]

Synonyms

  • 1-Hexyl-3,7-dimethylxanthine
  • 1-Hexyltheobromine
  • 3,7-Dimethyl-1-hexyl-1H,3H-purin-2,6-dione
  • 4-26-00-02351 (Beilstein Handbook Reference)
  • BRN 0270632
  • Cosadon
  • Cosaldon
  • EINECS 213-842-0
  • Hexyltheobromine
  • Pentifilina
  • Pentifilina [INN-Spanish]
  • Pentifyllin
  • Pentifylline
  • Pentifyllinum
  • Pentifyllinum [INN-Latin]
  • SK 7
  • SK 7 (Pharmaceutical)
  • Theobromine, 1-hexyl-
  • UNII-MBM1C4K26S

Systematic Names

  • 1-Hexyl-3,7-dimethylxanthine
  • 1-Hexyltheobromine
  • 1H-Purine-2,6-dione, 3,7-dihydro-1-hexyl-3,7-dimethyl-
  • Pentifylline

Registry Numbers

CAS Registry Number

  • 1028-33-7

FDA UNII

  • MBM1C4K26S

System Generated Number

  • 0001028337

Structure Descriptors

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

InChIKey

MRWQRJMESRRJJB-UHFFFAOYSA-N

Smiles

CCCCCCn1c(=O)n(C)c2ncn(C)c2c1=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 1040mg/kg (1040mg/kg)   Yakkyoku. Pharmacy. Vol. 24, Pg. 431, 1973.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 82.5 deg C   EXP
log P (octanol-water) 2.610 (none)   EST
Water Solubility 116 mg/L 25 EST
Vapor Pressure 6.11E-10 mm Hg 25 EST
Henry's Law Constant 1.48E-10 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.91E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.