ChemSpider 2D Image | (2S)-2-Amino-5-[(E)-(amino{[(2R,3R,4S,5R)-5-({[{[{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydro xytetrahydro-2-furanyl]amino}methylene)amino]pentanoic acid | C21H35N9O15P2

(2S)-2-Amino-5-[(E)-(amino{[(2R,3R,4S,5R)-5-({[{[{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydro xytetrahydro-2-furanyl]amino}methylene)amino]pentanoic acid

  • Molecular FormulaC21H35N9O15P2
  • Average mass715.501 Da
  • Monoisotopic mass715.172791 Da
  • ChemSpider ID388542

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2S)-2-Amino-5-[(E)-(amino{[(2R,3R,4S,5R)-5-({[{[{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydro xytetrahydro-2-furanyl]amino}methylen)amino]pentansäure [German] [ACD/IUPAC Name]
(2S)-2-Amino-5-[(E)-(amino{[(2R,3R,4S,5R)-5-({[{[{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydro xytetrahydro-2-furanyl]amino}methylene)amino]pentanoic acid [ACD/IUPAC Name]
Acide (2S)-2-amino-5-[(E)-(amino{[(2R,3R,4S,5R)-5-({[{[{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]méthoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}méthyl)-3,4-d ihydroxytétrahydro-2-furanyl]amino}méthylène)amino]pentanoïque [French] [ACD/IUPAC Name]
N(ω)-(ADP-D-ribosyl)-L-arginine

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

C01201 [DBID]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 1093.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 168.2±3.0 kJ/mol
Flash Point: 615.2±37.1 °C
Index of Refraction: 1.830
Molar Refractivity: 143.3±0.5 cm3
#H bond acceptors: 24
#H bond donors: 14
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: -4.13
ACD/LogD (pH 5.5): -8.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 405 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 128.1±7.0 dyne/cm
Molar Volume: 326.2±7.0 cm3

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