ChemSpider 2D Image | 10-[(2S,3S,4R)-5-{[{[{[(2R,3S,4R,5R)-3,4-Dihydroxy-5-(6-imino-6H-purin-9-ium-9-yl)tetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-2-hydroxy-5-isob utyryl-7,8-dimethyl-5,10-dihydrobenzo[g]pteridin-4-olate (non-preferred name) | C31H39N9O16P2

10-[(2S,3S,4R)-5-{[{[{[(2R,3S,4R,5R)-3,4-Dihydroxy-5-(6-imino-6H-purin-9-ium-9-yl)tetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-2-hydroxy-5-isob utyryl-7,8-dimethyl-5,10-dihydrobenzo[g]pteridin-4-olate (non-preferred name)

  • Molecular FormulaC31H39N9O16P2
  • Average mass855.640 Da
  • Monoisotopic mass855.198975 Da
  • ChemSpider ID64873370

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

10-[(2S,3S,4R)-5-{[{[{[(2R,3S,4R,5R)-3,4-Dihydroxy-5-(6-imino-6H-purin-9-ium-9-yl)tetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-2-hydroxy-5-isob utyryl-7,8-dimethyl-5,10-dihydrobenzo[g]pteridin-4-olat (non-preferred name) [German] [ACD/IUPAC Name]
10-[(2S,3S,4R)-5-{[{[{[(2R,3S,4R,5R)-3,4-Dihydroxy-5-(6-imino-6H-purin-9-ium-9-yl)tetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-2-hydroxy-5-isob utyryl-7,8-dimethyl-5,10-dihydrobenzo[g]pteridin-4-olate (non-preferred name) [ACD/IUPAC Name]
10-[(2S,3S,4R)-5-{[{[{[(2R,3S,4R,5R)-3,4-Dihydroxy-5-(6-imino-6H-purin-9-ium-9-yl)tétrahydro-2-furanyl]méthoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-2-hydroxy-5-isob utyryl-7,8-diméthyl-5,10-dihydrobenzo[g]ptéridin-4-olate (non-preferred name) [French] [ACD/IUPAC Name]
FLAVIN-ADENINE DINUCLEOTIDE-N5-ISOBUTYL KETONE

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

Density:
Boiling Point:
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Enthalpy of Vaporization:
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Index of Refraction:
Molar Refractivity:
#H bond acceptors: 25
#H bond donors: 10
#Freely Rotating Bonds: 14
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 389 Å2
Polarizability:
Surface Tension:
Molar Volume:

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