ChemSpider 2D Image | 4-Amino-1-{6-[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]-6-deoxy-5-O-[hydroxy(phosphonooxy)phosphoryl]-beta-D-allofuranosyl}-2(1H)-pyrimidinone | C18H26N6O15P2

4-Amino-1-{6-[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]-6-deoxy-5-O-[hydroxy(phosphonooxy)phosphoryl]-β-D-allofuranosyl}-2(1H)-pyrimidinone

  • Molecular FormulaC18H26N6O15P2
  • Average mass628.378 Da
  • Monoisotopic mass628.093140 Da
  • ChemSpider ID167799

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

4-Amino-1-{6-[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]-6-deoxy-5-O-[hydroxy(phosphonooxy)phosphoryl]-β-D-allofuranosyl}-2(1H)-pyrimidinone [ACD/IUPAC Name]
4-Amino-1-{6-[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]-6-desoxy-5-O-[hydroxy(phosphonooxy)phosphoryl]-β-D-allofuranosyl}-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
4-Amino-1-{6-[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-3,4-dihydroxytétrahydro-2-furanyl]-6-désoxy-5-O-[hydroxy(phosphonooxy)phosphoryl]-β-D-allofuranosyl}-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
3150-34-3 [RN]
CpCp
Cytidylyl-(3'-5')-3'-cytidylic acid

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

Density: 2.3±0.1 g/cm3
Boiling Point: 1015.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 168.0±6.0 kJ/mol
Flash Point: 568.1±37.1 °C
Index of Refraction: 1.866
Molar Refractivity: 121.8±0.5 cm3
#H bond acceptors: 21
#H bond donors: 11
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -5.95
ACD/LogD (pH 5.5): -10.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 350 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 146.4±7.0 dyne/cm
Molar Volume: 269.0±7.0 cm3

Click to predict properties on the Chemicalize site


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