ChemSpider 2D Image | 1-[4-(3-Amino-6,7-dimethyl-1-oxo-1,4,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl)phenyl]-1-deoxy-5-O-{5-O-[(1,3-dicarboxypropoxy)(hydroxy)phosphoryl]pentofuranosyl}pentitol | C31H45N6O16P

1-[4-(3-Amino-6,7-dimethyl-1-oxo-1,4,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl)phenyl]-1-deoxy-5-O-{5-O-[(1,3-dicarboxypropoxy)(hydroxy)phosphoryl]pentofuranosyl}pentitol

  • Molecular FormulaC31H45N6O16P
  • Average mass788.693 Da
  • Monoisotopic mass788.262939 Da
  • ChemSpider ID863

More details:

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

1-[4-(3-Amino-6,7-dimethyl-1-oxo-1,4,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl)phenyl]-1-deoxy-5-O-{5-O-[(1,3-dicarboxypropoxy)(hydroxy)phosphoryl]pentofuranosyl}pentitol [ACD/IUPAC Name]
1-[4-(3-Amino-6,7-dimethyl-1-oxo-1,4,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl)phenyl]-1-desoxy-5-O-{5-O-[(1,3-dicarboxypropoxy)(hydroxy)phosphoryl]pentofuranosyl}pentitol [German] [ACD/IUPAC Name]
1-[4-(3-Amino-6,7-diméthyl-1-oxo-1,4,5,6,6a,7-hexahydroimidazo[1,5-f]ptéridin-8(9H)-yl)phényl]-1-désoxy-5-O-{5-O-[(1,3-dicarboxypropoxy)(hydroxy)phosphoryl]pentofuranosyl}pentitol [French] [ACD/IUPAC Name]
Pentitol, 1-[4-(3-amino-1,4,5,6,6a,7-hexahydro-6,7-dimethyl-1-oxoimidazo[1,5-f]pteridin-8(9H)-yl)phenyl]-1-deoxy-5-O-[5-O-[(1,3-dicarboxypropoxy)hydroxyphosphinyl]pentofuranosyl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point: 1156.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 178.9±3.0 kJ/mol
Flash Point: 653.1±37.1 °C
Index of Refraction: 1.739
Molar Refractivity: 173.9±0.5 cm3
#H bond acceptors: 22
#H bond donors: 12
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: -3.39
ACD/LogD (pH 5.5): -7.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 346 Å2
Polarizability: 69.0±0.5 10-24cm3
Surface Tension: 85.8±7.0 dyne/cm
Molar Volume: 431.8±7.0 cm3

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