ChemSpider 2D Image | [(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(4aS)-4a-[(1S)-3-imino-1-phenylbutyl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g ]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate (non-preferred name) | C37H46N10O15P2

[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(4aS)-4a-[(1S)-3-imino-1-phenylbutyl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g ]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate (non-preferred name)

  • Molecular FormulaC37H46N10O15P2
  • Average mass932.767 Da
  • Monoisotopic mass932.261963 Da
  • ChemSpider ID35035821

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(4aS)-4a-[(1S)-3-imino-1-phenylbutyl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g ]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate (non-preferred name) [ACD/IUPAC Name]
[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl-(2R,3S,4S)-2,3,4-trihydroxy-5-[(4aS)-4a-[(1S)-3-imino-1-phenylbutyl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g ]pteridin-10(2H)-yl]pentyldihydrogendiphosphat (non-preferred name) [German] [ACD/IUPAC Name]
Dihydrogénodiphosphate de [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]méthyle et de (2R,3S,4S)-2,3,4-trihydroxy-5-[(4aS)-4a-[(1S)-3-imino-1-phénylbutyl]-7,8-diméthyl-2,4 -dioxo-3,4,4a,5-tétrahydrobenzo[g]ptéridin-10(2H)-yl]pentyle (non-preferred name) [French] [ACD/IUPAC 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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.782
Molar Refractivity: 213.9±0.5 cm3
#H bond acceptors: 25
#H bond donors: 12
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: -1.64
ACD/LogD (pH 5.5): -5.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 400 Å2
Polarizability: 84.8±0.5 10-24cm3
Surface Tension: 92.1±7.0 dyne/cm
Molar Volume: 508.9±7.0 cm3

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