ChemSpider 2D Image | (2S)-2-({4-[(2S)-1-(2-Amino-4-oxo-1,4-dihydro-6-quinazolinyl)-3-{[2-({(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydro-2-furanyl}amino)-2-oxoethyl]amino}-2-hydroxy-2-propanyl]benzoyl}ami no)pentanedioic acid | C30H37N6O15P

(2S)-2-({4-[(2S)-1-(2-Amino-4-oxo-1,4-dihydro-6-quinazolinyl)-3-{[2-({(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydro-2-furanyl}amino)-2-oxoethyl]amino}-2-hydroxy-2-propanyl]benzoyl}ami no)pentanedioic acid

  • Molecular FormulaC30H37N6O15P
  • Average mass752.620 Da
  • Monoisotopic mass752.205444 Da
  • ChemSpider ID393847

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S)-2-({4-[(2S)-1-(2-Amino-4-oxo-1,4-dihydro-6-chinazolinyl)-3-{[2-({(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydro-2-furanyl}amino)-2-oxoethyl]amino}-2-hydroxy-2-propanyl]benzoyl}ami no)pentandisäure [German] [ACD/IUPAC Name]
(2S)-2-({4-[(2S)-1-(2-Amino-4-oxo-1,4-dihydro-6-quinazolinyl)-3-{[2-({(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydro-2-furanyl}amino)-2-oxoethyl]amino}-2-hydroxy-2-propanyl]benzoyl}ami no)pentanedioic acid [ACD/IUPAC Name]
Acide (2S)-2-({4-[(2S)-1-(2-amino-4-oxo-1,4-dihydro-6-quinazolinyl)-3-{[2-({(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)méthyl]tétrahydro-2-furanyl}amino)-2-oxoéthyl]amino}-2-hydroxy-2-propanyl]benzo yl}amino)pentanedioïque [French] [ACD/IUPAC Name]
β-D-Ribofuranosylamine, N-[2-[[(2S)-3-(2-amino-1,4-dihydro-4-oxo-6-quinazolinyl)-2-[4-[[[(1S)-1,3-dicarboxypropyl]amino]carbonyl]phenyl]-2-hydroxypropyl]amino]acetyl]-, 5-(dihydrogen phosphate) [ACD/Index Name]
N-[5'-O-PHOSPHONO-RIBOFURANOSYL]-2-[2-HYDROXY-2-[4-[GLUTAMIC ACID]-N-CARBONYLPHENYL]-3-[2-AMINO-4-HYDROXY-QUINAZOLIN-6-YL]-PROPANYLAMINO]-ACETAMIDE

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

138 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.730
Molar Refractivity: 169.0±0.5 cm3
#H bond acceptors: 21
#H bond donors: 13
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: -3.01
ACD/LogD (pH 5.5): -7.49
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: 359 Å2
Polarizability: 67.0±0.5 10-24cm3
Surface Tension: 88.3±7.0 dyne/cm
Molar Volume: 423.6±7.0 cm3

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