ChemSpider 2D Image | [(2R,3S,4R,5R)-5-(4-Amino-2-oxo-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]methyl (2R,3S,4R,5R)-5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-4-hydroxy-2-(hydroxymethyl)tetrahydro-3-furanyl hydrogen p hosphate | C18H25N6O12P

[(2R,3S,4R,5R)-5-(4-Amino-2-oxo-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]methyl (2R,3S,4R,5R)-5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-4-hydroxy-2-(hydroxymethyl)tetrahydro-3-furanyl hydrogen p hosphate

  • Molecular FormulaC18H25N6O12P
  • Average mass548.398 Da
  • Monoisotopic mass548.126831 Da
  • ChemSpider ID85046

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

[(2R,3S,4R,5R)-5-(4-Amino-2-oxo-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]methyl (2R,3S,4R,5R)-5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-4-hydroxy-2-(hydroxymethyl)tetrahydro-3-furanyl hydrogen p hosphate [ACD/IUPAC Name]
[(2R,3S,4R,5R)-5-(4-Amino-2-oxo-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]methyl-(2R,3S,4R,5R)-5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-4-hydroxy-2-(hydroxymethyl)tetrahydro-3-furanylhydrogenpho sphat [German] [ACD/IUPAC Name]
Hydrogénophosphate de [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-3,4-dihydroxytétrahydro-2-furanyl]méthyle et de (2R,3S,4R,5R)-5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-4-hydroxy-2-(hydroxyméthyl)té trahydro-3-furanyle [French] [ACD/IUPAC Name]
25864-34-0 [RN]
2-Amino-3,5-dinitro-6-methylpyridine
Cytidylyl-(3'.5')-cytidine
Cytidylyl-(3'-5')-cytidine

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

4 [DBID]
NSC 131650 [DBID]
NSC 91550 [DBID]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 905.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 149.5±6.0 kJ/mol
Flash Point: 501.6±37.1 °C
Index of Refraction: 1.825
Molar Refractivity: 112.4±0.5 cm3
#H bond acceptors: 18
#H bond donors: 9
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -3.87
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): -8.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 282 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 117.7±7.0 dyne/cm
Molar Volume: 257.0±7.0 cm3

Click to predict properties on the Chemicalize site


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