ChemSpider 2D Image | PTERIN CYTOSINE DINUCLEOTIDE | C19H22N8O13P2S2

PTERIN CYTOSINE DINUCLEOTIDE

  • Molecular FormulaC19H22N8O13P2S2
  • Average mass696.501 Da
  • Monoisotopic mass696.022278 Da
  • ChemSpider ID26329963

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2(1H)-Pyrimidinone, 4-amino-1-[5-O-[(R)-[[(R)-[[(8R)-2-amino-4-hydroxy-6,7-dimercapto-8H-pyrano[3,2-g]pteridin-8-yl]methoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-α-L-arabinofuranosyl]- [ACD/Index Name]
4-Amino-1-{5-O-[(R)-{[(R)-{[(8R)-2-amino-4-hydroxy-6,7-disulfanyl-8H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-α-L-arabinofuranosyl}-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
4-Amino-1-{5-O-[(R)-{[(R)-{[(8R)-2-amino-4-hydroxy-6,7-disulfanyl-8H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-α-L-arabinofuranosyl}-2(1H)-pyrimidinone [ACD/IUPAC Name]
4-Amino-1-{5-O-[(R)-{[(R)-{[(8R)-2-amino-4-hydroxy-6,7-disulfanyl-8H-pyrano[3,2-g]ptéridin-8-yl]méthoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-α-L-arabinofuranosyl}-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
PTERIN CYTOSINE DINUCLEOTIDE
{[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(8R)-2-amino-4-hydroxy-6,7-disulfanyl-8H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl)oxy]pho
{[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(8R)-2-amino-4-hydroxy-6,7-disulfanyl-8H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid
sphinic acid

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

Density: 2.4±0.1 g/cm3
Boiling Point: 1087.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 167.2±3.0 kJ/mol
Flash Point: 611.5±37.1 °C
Index of Refraction: 1.966
Molar Refractivity: 142.5±0.5 cm3
#H bond acceptors: 21
#H bond donors: 9
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -1.70
ACD/LogD (pH 5.5): -8.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 415 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 140.5±7.0 dyne/cm
Molar Volume: 291.8±7.0 cm3

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