ChemSpider 2D Image | Selatogrel | C28H39N6O8P


  • Molecular FormulaC28H39N6O8P
  • Average mass618.618 Da
  • Monoisotopic mass618.256714 Da
  • ChemSpider ID75531283
  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

{(2R)-3-[4-(Butoxycarbonyl)-1-piperazinyl]-2-[({6-[(3S)-3-methoxy-1-pyrrolidinyl]-2-phenyl-4-pyrimidinyl}carbonyl)amino]-3-oxopropyl}phosphonic acid [ACD/IUPAC Name]
{(2R)-3-[4-(Butoxycarbonyl)-1-piperazinyl]-2-[({6-[(3S)-3-methoxy-1-pyrrolidinyl]-2-phenyl-4-pyrimidinyl}carbonyl)amino]-3-oxopropyl}phosphonsäure [German] [ACD/IUPAC Name]
1-Piperazinecarboxylic acid, 4-[(2R)-2-[[[6-[(3S)-3-methoxy-1-pyrrolidinyl]-2-phenyl-4-pyrimidinyl]carbonyl]amino]-1-oxo-3-phosphonopropyl]-, 1-butyl ester [ACD/Index Name]
Acide {(2R)-3-[4-(butoxycarbonyl)-1-pipérazinyl]-2-[({6-[(3S)-3-méthoxy-1-pyrrolidinyl]-2-phényl-4-pyrimidinyl}carbonyl)amino]-3-oxopropyl}phosphonique [French] [ACD/IUPAC Name]
selatogrel [Spanish] [INN]
Selatogrel [INN]
sélatogrel [French] [INN]
selatogrelum [Latin] [INN]
селатогрел [Russian] [INN]
سيلاتوغريل [Arabic] [INN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.624
Molar Refractivity: 155.2±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: -1.34
ACD/LogD (pH 5.5): -3.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 185 Å2
Polarizability: 61.5±0.5 10-24cm3
Surface Tension: 74.5±5.0 dyne/cm
Molar Volume: 439.7±5.0 cm3

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