ChemSpider 2D Image | (2S)-2-Amino-4-{[(1S)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]-2-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)ethyl]sulfanyl}butanoic acid (non-preferr ed name) | C15H25N6O14P3S

(2S)-2-Amino-4-{[(1S)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]-2-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)ethyl]sulfanyl}butanoic acid (non-preferr ed name)

  • Molecular FormulaC15H25N6O14P3S
  • Average mass638.377 Da
  • Monoisotopic mass638.036255 Da
  • ChemSpider ID113345

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S)-2-Amino-4-{[(1S)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]-2-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)ethyl]sulfanyl}butanoic acid (non-preferr ed name) [ACD/IUPAC Name]
(2S)-2-Amino-4-{[(1S)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]-2-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)ethyl]sulfanyl}butansäure (non-preferred name) [German] [ACD/IUPAC Name]
Acide (2S)-2-amino-4-{[(1S)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]-2-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)éthyl]sulfanyl}butanoïque (non-pref erred name) [French] [ACD/IUPAC Name]
(5'-((N-Triphosphoamino)methyl)adenosyl)homocysteine
101249-72-3 [RN]
5-Tpmah
9H-Purin-6-amine,9-[5-S-(3-amino-3-carboxypropyl)-6-deoxy-6-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-5-thio-b-D-allofuranosyl]-, (S)- (9CI)
S-(5'(R)-((N-Triphosphoamino)methyl)adenosyl)-L-homocysteine

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

Density: 2.3±0.1 g/cm3
Boiling Point: 1081.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 166.2±3.0 kJ/mol
Flash Point: 607.9±37.1 °C
Index of Refraction: 1.864
Molar Refractivity: 122.9±0.5 cm3
#H bond acceptors: 20
#H bond donors: 11
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -4.15
ACD/LogD (pH 5.5): -11.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 388 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 157.6±7.0 dyne/cm
Molar Volume: 271.8±7.0 cm3

Click to predict properties on the Chemicalize site


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