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Search term: c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)nc(nc2OCC(=O)O)N (Found by conversion of search term to chemical structure (connectivity match))
ChemSpider 2D Image | 6-(Carboxymethoxy)-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-2-amine | C12H16N5O9P

6-(Carboxymethoxy)-9-(2-deoxy-5-O-phosphono-β-D-erythro-pentofuranosyl)-9H-purin-2-amine

  • Molecular FormulaC12H16N5O9P
  • Average mass405.257 Da
  • Monoisotopic mass405.068573 Da
  • ChemSpider ID59053674

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2H-Purin-2-imine, 6-(carboxymethoxy)-9-(2-deoxy-5-O-phosphono-β-D-erythro-pentofuranosyl)-3,9-dihydro- [ACD/Index Name]
6-(Carboxymethoxy)-9-(2-deoxy-5-O-phosphono-β-D-erythro-pentofuranosyl)-3,9-dihydro-2H-purin-2-imine [ACD/IUPAC Name]
6-(Carboxymethoxy)-9-(2-deoxy-5-O-phosphono-β-D-erythro-pentofuranosyl)-9H-purin-2-amine [ACD/IUPAC Name]
6-(Carboxymethoxy)-9-(2-desoxy-5-O-phosphono-β-D-erythro-pentofuranosyl)-3,9-dihydro-2H-purin-2-imin [German] [ACD/IUPAC Name]
6-(Carboxyméthoxy)-9-(2-désoxy-5-O-phosphono-β-D-érythro-pentofuranosyl)-3,9-dihydro-2H-purin-2-imine [French] [ACD/IUPAC Name]
6-(Carboxymethoxy)-9-(2-desoxy-5-O-phosphono-β-D-erythro-pentofuranosyl)-9H-purin-2-amin [German] [ACD/IUPAC Name]
6-(Carboxyméthoxy)-9-(2-désoxy-5-O-phosphono-β-D-érythro-pentofuranosyl)-9H-purin-2-amine [French] [ACD/IUPAC Name]
9H-Purin-2-amine, 6-(carboxymethoxy)-9-(2-deoxy-5-O-phosphono-β-D-erythro-pentofuranosyl)- [ACD/Index 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: 846.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.9±3.0 kJ/mol
Flash Point: 465.8±37.1 °C
Index of Refraction: 1.829
Molar Refractivity: 81.4±0.5 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -2.77
ACD/LogD (pH 5.5): -6.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 219 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 122.9±7.0 dyne/cm
Molar Volume: 185.5±7.0 cm3

Click to predict properties on the Chemicalize site


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