ChemSpider 2D Image | [(2R,3S,5R)-5-(4-Amino-2-oxo-1(2H)-pyrimidinyl)-3-{[{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}tetrahydro-2-furanyl]methyl dihydrogen p
hosphate | C19H26N8O13P2

[(2R,3S,5R)-5-(4-Amino-2-oxo-1(2H)-pyrimidinyl)-3-{[{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}tetrahydro-2-furanyl]methyl dihydrogen p hosphate

  • Molecular FormulaC19H26N8O13P2
  • Average mass636.403 Da
  • Monoisotopic mass636.109436 Da
  • ChemSpider ID169506
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

[(2R,3S,5R)-5-(4-Amino-2-oxo-1(2H)-pyrimidinyl)-3-{[{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}tetrahydro-2-furanyl]methyl dihydrogen p hosphate [ACD/IUPAC Name]
[(2R,3S,5R)-5-(4-Amino-2-oxo-1(2H)-pyrimidinyl)-3-{[{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}tetrahydro-2-furanyl]methyldihydrogenpho sphat [German] [ACD/IUPAC Name]
Dihydrogénophosphate de [(2R,3S,5R)-5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-3-{[{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]méthoxy}(hydroxy)phosphoryl]oxy}tétrahydro-2-fur anyl]méthyle [French] [ACD/IUPAC Name]
127067-28-1 [RN]
5'-Phospho-2'-deoxyribocytidylylriboadenosine
pdCpA

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.3±0.1 g/cm3
Boiling Point: 1024.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 156.8±3.0 kJ/mol
Flash Point: 573.5±37.1 °C
Index of Refraction: 1.883
Molar Refractivity: 128.8±0.5 cm3
#H bond acceptors: 21
#H bond donors: 9
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -3.37
ACD/LogD (pH 5.5): -9.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 329 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 137.7±7.0 dyne/cm
Molar Volume: 280.6±7.0 cm3

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