ChemSpider 2D Image | (S)-pralatrexate | C23H23N7O5

(S)-pralatrexate

  • Molecular FormulaC23H23N7O5
  • Average mass477.473 Da
  • Monoisotopic mass477.176056 Da
  • ChemSpider ID32697468

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(S)-pralatrexate
Acide N-{4-[(2S)-1-(2,4-diamino-6-ptéridinyl)-4-pentyn-2-yl]benzoyl}-L-glutamique [French] [ACD/IUPAC Name]
L-Glutamic acid, N-[4-[(1S)-1-[(2,4-diamino-6-pteridinyl)methyl]-3-butyn-1-yl]benzoyl]- [ACD/Index Name]
N-{4-[(2S)-1-(2,4-Diamino-6-pteridinyl)-4-pentin-2-yl]benzoyl}-L-glutaminsäure [German] [ACD/IUPAC Name]
N-{4-[(2S)-1-(2,4-Diamino-6-pteridinyl)-4-pentyn-2-yl]benzoyl}-L-glutamic acid [ACD/IUPAC Name]
(2S)-2-[[[4-[(1R)-1-[(2,4-diamino-6-pteridinyl)methyl]but-3-ynyl]phenyl]-oxomethyl]amino]pentanedioic acid
(2S)-2-[[4-[(1R)-1-[(2,4-diaminopteridin-6-yl)methyl]but-3-ynyl]benzoyl]amino]glutaric acid
(2S)-2-[[4-[(1R)-1-[(2,4-diaminopteridin-6-yl)methyl]but-3-ynyl]benzoyl]amino]pentanedioic acid
(2S)-2-[[4-[(2R)-1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid
(2S)-2-[[4-[(2R)-1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]phenyl]carbonylamino]pentanedioic acid
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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: 1.704
Molar Refractivity: 125.9±0.3 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 0.23
ACD/LogD (pH 5.5): -2.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 207 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 89.5±3.0 dyne/cm
Molar Volume: 324.6±3.0 cm3

Click to predict properties on the Chemicalize site


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