ChemSpider 2D Image | BETA-DADF, MSA, MULTISUBSTRATE ADDUCT INHIBITOR | C32H34N9O15P

β-DADF, MSA, MULTISUBSTRATE ADDUCT INHIBITOR

  • Molecular FormulaC32H34N9O15P
  • Average mass815.637 Da
  • Monoisotopic mass815.191223 Da
  • ChemSpider ID26330188

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

Acide N-[4-([(2-amino-4-oxo-3,4-dihydropyrido[3,2-d]pyrimidin-6-yl)méthyl]{(2E)-3-[4-carbamoyl-1-(5-O-phosphono-α-L-arabinofuranosyl)-1H-imidazol-5-yl]-2-propenoyl}amino)benzoyl]-D-glutamique [French] [ACD/IUPAC Name]
D-Glutamic acid, N-[4-[[(2E)-3-[4-(aminocarbonyl)-1-(5-O-phosphono-α-L-arabinofuranosyl)-1H-imidazol-5-yl]-1-oxo-2-propen-1-yl][(2-amino-3,4-dihydro-4-oxopyrido[3,2-d]pyrimidin-6-yl)methyl]amino]b enzoyl]- [ACD/Index Name]
N-[4-([(2-Amino-4-oxo-3,4-dihydropyrido[3,2-d]pyrimidin-6-yl)methyl]{(2E)-3-[4-carbamoyl-1-(5-O-phosphono-α-L-arabinofuranosyl)-1H-imidazol-5-yl]-2-propenoyl}amino)benzoyl]-D-glutamic acid [ACD/IUPAC Name]
N-[4-([(2-Amino-4-oxo-3,4-dihydropyrido[3,2-d]pyrimidin-6-yl)methyl]{(2E)-3-[4-carbamoyl-1-(5-O-phosphono-α-L-arabinofuranosyl)-1H-imidazol-5-yl]-2-propenoyl}amino)benzoyl]-D-glutaminsäure [German] [ACD/IUPAC Name]
β-DADF, MSA, MULTISUBSTRATE ADDUCT INHIBITOR
(2R)-2-({4-[(2E)-N-({2-amino-4-oxo-3H,4H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{4-carbamoyl-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-5-yl}prop-2-enamido]phenyl}f
(2R)-2-({4-[(2E)-N-({2-amino-4-oxo-3H,4H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{4-carbamoyl-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-5-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid
(2R)-2-({4-[(2E)-N-({2-amino-4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamid

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.783
Molar Refractivity: 185.0±0.5 cm3
#H bond acceptors: 24
#H bond donors: 12
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: -2.48
ACD/LogD (pH 5.5): -9.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 392 Å2
Polarizability: 73.3±0.5 10-24cm3
Surface Tension: 97.4±7.0 dyne/cm
Molar Volume: 439.8±7.0 cm3

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