ChemSpider 2D Image | [(5aS,8R,9aR)-2-Amino-4-oxo-7-sulfanyl-6-thioxo-3,4,5a,6,7,8,9a,10-octahydro-2H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate | C10H14N5O6PS2

[(5aS,8R,9aR)-2-Amino-4-oxo-7-sulfanyl-6-thioxo-3,4,5a,6,7,8,9a,10-octahydro-2H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate

  • Molecular FormulaC10H14N5O6PS2
  • Average mass395.352 Da
  • Monoisotopic mass395.012299 Da
  • ChemSpider ID61712676

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

[(2S,5aS,7R,8R,9aR)-2-Amino-4-oxo-7-sulfanyl-6-thioxo-1,3,4,5a,6,7,8,9a-octahydro-2H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate [ACD/IUPAC Name]
[(2S,5aS,7R,8R,9aR)-2-Amino-4-oxo-7-sulfanyl-6-thioxo-1,3,4,5a,6,7,8,9a-octahydro-2H-pyrano[3,2-g]pteridin-8-yl]methyldihydrogenphosphat [German] [ACD/IUPAC Name]
[(5aS,8R,9aR)-2-Amino-4-oxo-7-sulfanyl-6-thioxo-3,4,5a,6,7,8,9a,10-octahydro-2H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate [ACD/IUPAC Name]
[(5aS,8R,9aR)-2-Amino-4-oxo-7-sulfanyl-6-thioxo-3,4,5a,6,7,8,9a,10-octahydro-2H-pyrano[3,2-g]pteridin-8-yl]methyldihydrogenphosphat [German] [ACD/IUPAC Name]
4H-Pyrano[3,2-g]pteridin-4-one, 2-amino-1,2,3,5a,6,7,8,9a-octahydro-7-mercapto-8-[(phosphonooxy)methyl]-6-thioxo-, (2S,5aS,7R,8R,9aR)- [ACD/Index Name]
4H-Pyrano[3,2-g]pteridin-4-one, 2-amino-2,3,5a,6,7,8,9a,10-octahydro-7-mercapto-8-[(phosphonooxy)methyl]-6-thioxo-, (5aS,8R,9aR)- [ACD/Index Name]
Dihydrogénophosphate de [(2S,5aS,7R,8R,9aR)-2-amino-4-oxo-7-sulfanyl-6-thioxo-1,3,4,5a,6,7,8,9a-octahydro-2H-pyrano[3,2-g]ptéridin-8-yl]méthyle [French] [ACD/IUPAC Name]
Dihydrogénophosphate de [(5aS,8R,9aR)-2-amino-4-oxo-7-sulfanyl-6-thioxo-3,4,5a,6,7,8,9a,10-octahydro-2H-pyrano[3,2-g]ptéridin-8-yl]méthyle [French] [ACD/IUPAC Name]
MTE
PHOSPHONIC ACIDMONO-(2-AMINO-5,6-DIMERCAPTO-4-OXO-3,7,8A,9,10,10A-HEXAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-7-YLMETHYL)ESTER

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

Density: 2.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 2.018
Molar Refractivity: 82.8±0.5 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -2.26
ACD/LogD (pH 5.5): -5.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 249 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 130.6±7.0 dyne/cm
Molar Volume: 163.6±7.0 cm3

Click to predict properties on the Chemicalize site


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