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Search term: CC(=O)[C@H](O)[C@H](O)CO[P@@]([O-])(=O)O[P@]([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 (Found by conversion of search term to chemical structure (connectivity match))
ChemSpider 2D Image | [(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl (2R,3R)-2,3-dihydroxy-4-oxopentyl dihydrogen diphosphate (non-preferred name) | C15H23N5O13P2

[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl (2R,3R)-2,3-dihydroxy-4-oxopentyl dihydrogen diphosphate (non-preferred name)

  • Molecular FormulaC15H23N5O13P2
  • Average mass543.316 Da
  • Monoisotopic mass543.076782 Da
  • ChemSpider ID61714759

  • defined stereocentres - 6 of 6 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,3R)-2,3-dihydroxy-4-oxopentyl 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,3R)-2,3-dihydroxy-4-oxopentyldihydrogendiphosphat (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,3R)-2,3-dihydroxy-4-oxopentyle (non-preferred name) [French] [ACD/IUPAC Name]
[(2r,3s,4r,5r)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Oxolan-2-Yl]methyl [[(2r,3r)-2,3-Dihydroxy-4-Oxo-Pentoxy]-Oxido-Phosphoryl]phosphate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.2±0.1 g/cm3
Boiling Point: 949.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.7±3.0 kJ/mol
Flash Point: 527.7±37.1 °C
Index of Refraction: 1.784
Molar Refractivity: 105.8±0.5 cm3
#H bond acceptors: 18
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -2.44
ACD/LogD (pH 5.5): -8.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 299 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 121.4±7.0 dyne/cm
Molar Volume: 251.4±7.0 cm3

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