ChemSpider 2D Image | 5-O-[{[{[5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxy-2-furyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-1-deoxy-1-[(4aS)-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-D-r ibitol | C27H31N9O15P2

5-O-[{[{[5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxy-2-furyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-1-deoxy-1-[(4aS)-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-D-r ibitol

  • Molecular FormulaC27H31N9O15P2
  • Average mass783.534 Da
  • Monoisotopic mass783.141479 Da
  • ChemSpider ID61714409

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

5-O-[(R)-{[(S)-{[5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxy-2-furyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-1-deoxy-1-[(4aS)-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H) -yl]-D-ribitol [ACD/IUPAC Name]
5-O-[(R)-{[(S)-{[5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxy-2-furyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-1-desoxy-1-[(4aS)-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H )-yl]-D-ribitol [German] [ACD/IUPAC Name]
5-O-[(R)-{[(S)-{[5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxy-2-furyl]méthoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-1-désoxy-1-[(4aS)-7,8-diméthyl-2,4-dioxo-3,4,4a,5-tétrahydrobenzo[g]ptéridin-10(2H )-yl]-D-ribitol [French] [ACD/IUPAC Name]
5-O-[{[{[5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxy-2-furyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-1-deoxy-1-[(4aS)-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-D-r ibitol [ACD/IUPAC Name]
5-O-[{[{[5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxy-2-furyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-1-desoxy-1-[(4aS)-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-D- ribitol [German] [ACD/IUPAC Name]
5-O-[{[{[5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxy-2-furyl]méthoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-1-désoxy-1-[(4aS)-7,8-diméthyl-2,4-dioxo-3,4,4a,5-tétrahydrobenzo[g]ptéridin-10(2H)-yl]-D- ribitol [French] [ACD/IUPAC Name]
D-Ribitol, 5-O-[(R)-[[(S)-[[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy-2-furanyl]methoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-1-deoxy-1-[(4aS)-3,4,4a,5-tetrahydro-7,8-dimethyl-2,4-dioxobenzo[g]pterid in-10(2H)-yl]- [ACD/Index Name]
D-Ribitol, 5-O-[[[[[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy-2-furanyl]methoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-1-deoxy-1-[(4aS)-3,4,4a,5-tetrahydro-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10(2H )-yl]- [ACD/Index Name]
FAD [Trade name] [Wiki]
flavin-adenine dinucleotide

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

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.850
Molar Refractivity: 168.1±0.5 cm3
#H bond acceptors: 24
#H bond donors: 11
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -4.57
ACD/LogD (pH 5.5): -8.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 380 Å2
Polarizability: 66.6±0.5 10-24cm3
Surface Tension: 114.4±7.0 dyne/cm
Molar Volume: 376.2±7.0 cm3

Click to predict properties on the Chemicalize site


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