ChemSpider 2D Image | 1-(4-{[1-(2-Amino-5,7-dimethyl-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl)ethyl]amino}phenyl)-1-deoxy-5-O-{5-O-[(1,3-dicarboxylatopropoxy)phosphinato]-alpha-D-ribofuranosyl}pentitol | C31H44N6O16P

1-(4-{[1-(2-Amino-5,7-dimethyl-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl)ethyl]amino}phenyl)-1-deoxy-5-O-{5-O-[(1,3-dicarboxylatopropoxy)phosphinato]-α-D-ribofuranosyl}pentitol

  • Molecular FormulaC31H44N6O16P
  • Average mass787.687 Da
  • Monoisotopic mass787.256775 Da
  • ChemSpider ID29409385

  • Charge - Charge

    defined stereocentres - 4 of 11 defined stereocentres

More details:

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

1-(4-{[1-(2-Amino-5,7-dimethyl-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl)ethyl]amino}phenyl)-1-deoxy-5-O-{5-O-[(1,3-dicarboxylatopropoxy)phosphinato]-α-D-ribofuranosyl}pentitol [ACD/IUPAC Name]
1-(4-{[1-(2-Amino-5,7-dimethyl-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl)ethyl]amino}phenyl)-1-desoxy-5-O-{5-O-[(1,3-dicarboxylatopropoxy)phosphinato]-α-D-ribofuranosyl}pentitol [German] [ACD/IUPAC Name]
1-(4-{[1-(2-Amino-5,7-diméthyl-4-oxo-1,4,5,6,7,8-hexahydro-6-ptéridinyl)éthyl]amino}phényl)-1-désoxy-5-O-{5-O-[(1,3-dicarboxylatopropoxy)phosphinato]-α-D-ribofuranosyl}pentitol [French] [ACD/IUPAC Name]
Pentitol, 1-[4-[[1-(2-amino-3,4,5,6,7,8-hexahydro-5,7-dimethyl-4-oxo-6-pteridinyl)ethyl]amino]phenyl]-1-deoxy-5-O-[5-O-[(1,3-dicarboxypropoxy)hydroxyphosphinyl]-α-D-ribofuranosyl]-, ion(3-) [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 22
#H bond donors: 13
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: -3.71
ACD/LogD (pH 5.5): -7.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 363 Å2
Polarizability:
Surface Tension:
Molar Volume:

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