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Search term: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | 9-[5-O-(Hydroxy{[hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl)pentofuranosyl]-9H-purin-6-amine | C11H18N5O12P3

9-[5-O-(Hydroxy{[hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl)pentofuranosyl]-9H-purin-6-amine

  • Molecular FormulaC11H18N5O12P3
  • Average mass505.208 Da
  • Monoisotopic mass505.016479 Da
  • ChemSpider ID4635

More details:

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

9-[5-O-(Hydroxy{[hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl)pentofuranosyl]-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-[5-O-(Hydroxy{[hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl)pentofuranosyl]-9H-purin-6-amine [ACD/IUPAC Name]
9-[5-O-(Hydroxy{[hydroxy(phosphonométhyl)phosphoryl]oxy}phosphoryl)pentofuranosyl]-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-[hydroxy[[hydroxy(phosphonomethyl)phosphinyl]oxy]phosphinyl]pentofuranosyl]- [ACD/Index Name]
ATP Analog
Phosphonomethyl-diphosphonic acid-[5-(6-amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethyl] ester

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

Density: 2.5±0.1 g/cm3
Boiling Point: 968.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 147.7±3.0 kJ/mol
Flash Point: 539.3±37.1 °C
Index of Refraction: 1.887
Molar Refractivity: 93.0±0.5 cm3
#H bond acceptors: 17
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -4.87
ACD/LogD (pH 5.5): -10.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 299 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 180.7±7.0 dyne/cm
Molar Volume: 202.0±7.0 cm3

Click to predict properties on the Chemicalize site


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