ChemSpider 2D Image | (1S)-1-[(7R)-4-Amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl]-1,4-anhydro-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-D-ribitol | C11H17N4O13P3

(1S)-1-[(7R)-4-Amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl]-1,4-anhydro-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-D-ribitol

  • Molecular FormulaC11H17N4O13P3
  • Average mass506.193 Da
  • Monoisotopic mass506.000488 Da
  • ChemSpider ID152238

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(1S)-1-[(7R)-4-Amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl]-1,4-anhydro-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-D-ribitol [ACD/IUPAC Name]
(1S)-1-[(7R)-4-Amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl]-1,4-anhydro-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-D-ribitol [German] [ACD/IUPAC Name]
(1S)-1-[(7R)-4-Amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl]-1,4-anhydro-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-D-ribitol [French] [ACD/IUPAC Name]
D-Ribitol, 1-C-[(7R)-4-amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl]-1,4-anhydro-5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-, (1S)- [ACD/Index Name]
86568-55-0 [RN]
9-Deazaadenosine triphosphate
C9ATP
D-Ribitol, 1-C-(4-amino-5H-pyrrolo(3,2-d)pyrimidin-7-yl)-1,4-anhydro-, 5-(tetrahydrogen triphosphate), (S)-

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

Density: 2.6±0.1 g/cm3
Boiling Point: 904.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.8±3.0 kJ/mol
Flash Point: 500.9±37.1 °C
Index of Refraction: 1.879
Molar Refractivity: 90.5±0.5 cm3
#H bond acceptors: 17
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -6.12
ACD/LogD (pH 5.5): -11.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 303 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 181.5±7.0 dyne/cm
Molar Volume: 197.7±7.0 cm3

Click to predict properties on the Chemicalize site


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