ChemSpider 2D Image | 5'-O-[{[{[(2-{3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine | C22H31N9O13P3S

5'-O-[{[{[(2-{3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine

  • Molecular FormulaC22H31N9O13P3S
  • Average mass754.520 Da
  • Monoisotopic mass754.096924 Da
  • ChemSpider ID13082023
  • Charge - Charge

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

5'-O-[{[{[(2-{3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosin [German] [ACD/IUPAC Name]
5'-O-[{[{[(2-{3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine [ACD/IUPAC Name]
5'-O-[{[{[(2-{3-[(4-Amino-2-méthyl-5-pyrimidinyl)méthyl]-4-méthyl-1,3-thiazol-3-ium-5-yl}éthoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adénosine [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[[[2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-thiazoliumyl]ethoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]- [ACD/Index Name]
5'-O-[{[{[(2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine
Adenosine thiamine triphosphate
AThTP
ATP-thiamine
thiamine-ATP

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

Density:
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Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 22
#H bond donors: 9
#Freely Rotating Bonds: 14
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 381 Å2
Polarizability:
Surface Tension:
Molar Volume:

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