ChemSpider 2D Image | (2S,2'S)-5,5'-(1,9-Nonanediyldiimino)bis{2-[(4-{[(2,4-diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)amino]-5-oxopentanoic acid} | C49H62N18O8

(2S,2'S)-5,5'-(1,9-Nonanediyldiimino)bis{2-[(4-{[(2,4-diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)amino]-5-oxopentanoic acid}

  • Molecular FormulaC49H62N18O8
  • Average mass1031.132 Da
  • Monoisotopic mass1030.499756 Da
  • ChemSpider ID25057255
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S,2'S)-5,5'-(1,9-Nonandiyldiimino)bis{2-[(4-{[(2,4-diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)amino]-5-oxopentansäure} [German] [ACD/IUPAC Name]
(2S,2'S)-5,5'-(1,9-Nonanediyldiimino)bis{2-[(4-{[(2,4-diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)amino]-5-oxopentanoic acid} [ACD/IUPAC Name]
Acide (2S,2'S)-5,5'-(1,9-nonanediyldiimino)bis{2-[(4-{[(2,4-diamino-6-ptéridinyl)méthyl](méthyl)amino}benzoyl)amino]-5-oxopentanoïque} [French] [ACD/IUPAC Name]
(2s,2's)-5,5'-(Nonane-1,9-Diyldiimino)bis(2-{[(4-{[(2,4-Diaminopteridin-6-Yl)methyl](Methyl)amino}phenyl)carbonyl]amino}-5-Oxopentanoic Acid) (Non-Preferred Name)
2MX

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.694
Molar Refractivity: 281.7±0.3 cm3
#H bond acceptors: 26
#H bond donors: 14
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 3
ACD/LogP: 2.24
ACD/LogD (pH 5.5): -1.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 405 Å2
Polarizability: 111.7±0.5 10-24cm3
Surface Tension: 81.0±3.0 dyne/cm
Molar Volume: 734.0±3.0 cm3

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