ChemSpider 2D Image | (S)-10-((2S,3S,4R)-5-((S)-((S)-(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryloxy)(hydroxy)phosphoryloxy)-2,3,4-trihydroxypentyl)-7,8-dimethyl-2,4-dioxo-2,3,4,4a-tetrahydrobenzo[g]pteridine-5(1 | C27H35N9O18P2S

(S)-10-((2S,3S,4R)-5-((S)-((S)-(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryloxy)(hydroxy)phosphoryloxy)-2,3,4-trihydroxypentyl)-7,8-dimethyl-2,4-dioxo-2,3,4,4a-tetrahydrobenzo[g]pteridine-5(1

  • Molecular FormulaC27H35N9O18P2S
  • Average mass867.629 Da
  • Monoisotopic mass867.129578 Da
  • ChemSpider ID25059214

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(4aS)-10-[(2S,3S,4R)-5-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-7,8-dime thyl-2,4-dioxo-2,4,4a,10-tetrahydrobenzo[g]pteridin-5(3H)-sulfonsäure (non-preferred name) [German] [ACD/IUPAC Name]
(4aS)-10-[(2S,3S,4R)-5-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-7,8-dime thyl-2,4-dioxo-2,4,4a,10-tetrahydrobenzo[g]pteridine-5(3H)-sulfonic acid (non-preferred name) [ACD/IUPAC Name]
(4aS)-10-[(2S,3S,4R)-5-{[{[{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-7,8-dimethyl-2,4 -dioxo-2,4,4a,10-tetrahydrobenzo[g]pteridin-5(3H)-sulfonsäure [German] [ACD/IUPAC Name]
(4aS)-10-[(2S,3S,4R)-5-{[{[{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-7,8-dimethyl-2,4 -dioxo-2,4,4a,10-tetrahydrobenzo[g]pteridine-5(3H)-sulfonic acid [ACD/IUPAC Name]
(S)-10-((2S,3S,4R)-5-((S)-((S)-(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryloxy)(hydroxy)phosphoryloxy)-2,3,4-trihydroxypentyl)-7,8-dimethyl-2,4-dioxo-2,3,4,4a-tetrahydrobenzo[g]pteridine-5(1
Acide (4aS)-10-[(2S,3S,4R)-5-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]méthoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-7, 8-diméthyl-2,4-dioxo-2,4,4a,10-tétrahydrobenzo[g]ptéridine-5(3H)-sulfonique (non-preferred name) [French] [ACD/IUPAC Name]
Acide (4aS)-10-[(2S,3S,4R)-5-{[{[{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]méthoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-7,8-diméth yl-2,4-dioxo-2,4,4a,10-tétrahydrobenzo[g]ptéridine-5(3H)-sulfonique [French] [ACD/IUPAC Name]

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

Density: 2.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.857
Molar Refractivity: 179.6±0.5 cm3
#H bond acceptors: 27
#H bond donors: 11
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: -3.94
ACD/LogD (pH 5.5): -10.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 430 Å2
Polarizability: 71.2±0.5 10-24cm3
Surface Tension: 123.4±7.0 dyne/cm
Molar Volume: 399.6±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement