ChemSpider 2D Image | 4-{[(6S,9S,9aS)-1-(Benzylcarbamoyl)-2,9-dimethyl-4,7-dioxo-8-(8-quinolinylmethyl)octahydro-2H-pyrazino[2,1-c][1,2,4]triazin-6-yl]methyl}phenyl dihydrogen phosphate | C33H35N6O7P

4-{[(6S,9S,9aS)-1-(Benzylcarbamoyl)-2,9-dimethyl-4,7-dioxo-8-(8-quinolinylmethyl)octahydro-2H-pyrazino[2,1-c][1,2,4]triazin-6-yl]methyl}phenyl dihydrogen phosphate

  • Molecular FormulaC33H35N6O7P
  • Average mass658.641 Da
  • Monoisotopic mass658.230469 Da
  • ChemSpider ID64854018

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1198780-38-9 [RN]
2H-Pyrazino[2,1-c][1,2,4]triazine-1(6H)-carboxamide, hexahydro-2,9-dimethyl-4,7-dioxo-N-(phenylmethyl)-6-[[4-(phosphonooxy)phenyl]methyl]-8-(8-quinolinylmethyl)-, (6S,9S,9aS)- [ACD/Index Name]
4-{[(6S,9S,9aS)-1-(Benzylcarbamoyl)-2,9-dimethyl-4,7-dioxo-8-(8-quinolinylmethyl)octahydro-2H-pyrazino[2,1-c][1,2,4]triazin-6-yl]methyl}phenyl dihydrogen phosphate [ACD/IUPAC Name]
4-{[(6S,9S,9aS)-1-(Benzylcarbamoyl)-8-(8-chinolinylmethyl)-2,9-dimethyl-4,7-dioxooctahydro-2H-pyrazino[2,1-c][1,2,4]triazin-6-yl]methyl}phenyldihydrogenphosphat [German] [ACD/IUPAC Name]
Dihydrogénophosphate de 4-{[(6S,9S,9aS)-1-(benzylcarbamoyl)-2,9-diméthyl-4,7-dioxo-8-(8-quinoléinylméthyl)octahydro-2H-pyrazino[2,1-c][1,2,4]triazin-6-yl]méthyl}phényle [French] [ACD/IUPAC Name]
(6S,9S,9As)-Hexahydro-2,9-dimethyl-4,7-dioxo-N-(phenylmethyl)-6-[[4-(phosphonooxy)phenyl]methyl]-8-(8-quinolinylmethyl)-2H-pyrazino[2,1-c][1,2,4]triazine-1(6H)-carboxamide
1422253-38-0 [RN]
1422253-38-0 (PRI-724)
MFCD12196918 [MDL number]
PRI-724

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

43Y934BBZ6 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.716
Molar Refractivity: 174.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.54
ACD/LogD (pH 5.5): -2.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 166 Å2
Polarizability: 69.0±0.5 10-24cm3
Surface Tension: 84.3±5.0 dyne/cm
Molar Volume: 442.4±5.0 cm3

Click to predict properties on the Chemicalize site


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