ChemSpider 2D Image | 1-Deoxy-5-O-(5-O-{[(1S)-1,3-dicarboxypropoxy](hydroxy)phosphoryl}-alpha-D-ribofuranosyl)-1-[4-({(1R)-1-[(7S)-7-methyl-2-(methyleneamino)-4-oxo-3,4,5,6,7,8-hexahydro-6-pteridinyl]ethyl}amino)phenyl]-D- ribitol | C31H45N6O16P

1-Deoxy-5-O-(5-O-{[(1S)-1,3-dicarboxypropoxy](hydroxy)phosphoryl}-α-D-ribofuranosyl)-1-[4-({(1R)-1-[(7S)-7-methyl-2-(methyleneamino)-4-oxo-3,4,5,6,7,8-hexahydro-6-pteridinyl]ethyl}amino)phenyl]-D- ribitol

  • Molecular FormulaC31H45N6O16P
  • Average mass788.693 Da
  • Monoisotopic mass788.262939 Da
  • ChemSpider ID65793551

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

1-Deoxy-5-O-(5-O-{[(1S)-1,3-dicarboxypropoxy](hydroxy)phosphoryl}-α-D-ribofuranosyl)-1-[4-({(1R)-1-[(7S)-7-methyl-2-(methyleneamino)-4-oxo-3,4,5,6,7,8-hexahydro-6-pteridinyl]ethyl}amino)phenyl]-D- ribitol [ACD/IUPAC Name]
1-Desoxy-5-O-(5-O-{[(1S)-1,3-dicarboxypropoxy](hydroxy)phosphoryl}-α-D-ribofuranosyl)-1-[4-({(1R)-1-[(7S)-7-methyl-2-(methylenamino)-4-oxo-3,4,5,6,7,8-hexahydro-6-pteridinyl]ethyl}amino)phenyl]-D- ribitol [German] [ACD/IUPAC Name]
1-Désoxy-5-O-(5-O-{[(1S)-1,3-dicarboxypropoxy](hydroxy)phosphoryl}-α-D-ribofuranosyl)-1-[4-({(1R)-1-[(7S)-7-méthyl-2-(méthylèneamino)-4-oxo-3,4,5,6,7,8-hexahydro-6-ptéridinyl]éthyl}amino)phényl]-D -ribitol [French] [ACD/IUPAC Name]
D-Ribitol, 1-deoxy-5-O-[5-O-[[(1S)-1,3-dicarboxypropoxy]hydroxyphosphinyl]-α-D-ribofuranosyl]-1-[4-[[(1R)-1-[(7S)-3,4,5,6,7,8-hexahydro-7-methyl-2-(methyleneamino)-4-oxo-6-pteridinyl]ethyl]amino]p henyl]- [ACD/Index Name]
METHYLENETETRAHYDROMETHANOPTERIN

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.698
Molar Refractivity: 175.6±0.5 cm3
#H bond acceptors: 22
#H bond donors: 12
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: -3.39
ACD/LogD (pH 5.5): -7.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 350 Å2
Polarizability: 69.6±0.5 10-24cm3
Surface Tension: 76.3±7.0 dyne/cm
Molar Volume: 455.2±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement