ChemSpider 2D Image | N-[4-[[3-(2,4-DIAMINO-1,6-DIHYDRO-6-OXO-4-PYRIMIDINYL)-PROPYL]-[2-((2-OXO-2-((4-PHOSPHORIBOXY)-BUTYL)-AMINO)-ETHYL)-THIO-ACETYL]-AMINO]BENZOYL]-1-GLUTAMIC ACID | C27H38N7O12PS

N-[4-[[3-(2,4-DIAMINO-1,6-DIHYDRO-6-OXO-4-PYRIMIDINYL)-PROPYL]-[2-((2-OXO-2-((4-PHOSPHORIBOXY)-BUTYL)-AMINO)-ETHYL)-THIO-ACETYL]-AMINO]BENZOYL]-1-GLUTAMIC ACID

  • Molecular FormulaC27H38N7O12PS
  • Average mass715.669 Da
  • Monoisotopic mass715.203674 Da
  • ChemSpider ID393337

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Acide N-(4-{[3-(2,6-diamino-4-oxo-1,4-dihydro-5-pyrimidinyl)propyl](12,12-dihydroxy-5-oxo-12-oxydo-11-oxa-3-thia-6-aza-12λ5-phosphadodecan-1-oyl)amino}benzoyl)-L-glutamique [French] [ACD/IUPAC Name]
L-Glutamic acid, N-[4-[[3-(2,6-diamino-1,4-dihydro-4-oxo-5-pyrimidinyl)propyl][2-[[2-oxo-2-[[4-(phosphonooxy)butyl]amino]ethyl]thio]acetyl]amino]benzoyl]- [ACD/Index Name]
N-(4-{[3-(2,6-Diamino-4-oxo-1,4-dihydro-5-pyrimidinyl)propyl](12,12-dihydroxy-12-oxido-5-oxo-11-oxa-3-thia-6-aza-12λ5-phosphadodecan-1-oyl)amino}benzoyl)-L-glutamic acid [ACD/IUPAC Name]
N-(4-{[3-(2,6-Diamino-4-oxo-1,4-dihydro-5-pyrimidinyl)propyl](12,12-dihydroxy-12-oxido-5-oxo-11-oxa-3-thia-6-aza-12λ5-phosphadodecan-1-oyl)amino}benzoyl)-L-glutaminsäure [German] [ACD/IUPAC Name]
N-[4-[[3-(2,4-DIAMINO-1,6-DIHYDRO-6-OXO-4-PYRIMIDINYL)-PROPYL]-[2-((2-OXO-2-((4-PHOSPHORIBOXY)-BUTYL)-AMINO)-ETHYL)-THIO-ACETYL]-AMINO]BENZOYL]-1-GLUTAMIC ACID
Inhibitor 1476u89
U89

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.678
Molar Refractivity: 167.3±0.5 cm3
#H bond acceptors: 19
#H bond donors: 11
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: -3.14
ACD/LogD (pH 5.5): -8.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 348 Å2
Polarizability: 66.3±0.5 10-24cm3
Surface Tension: 77.9±7.0 dyne/cm
Molar Volume: 443.6±7.0 cm3

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