ChemSpider 2D Image | 1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-21-methylene-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadoco san-22-oic acid 3,5-dioxide | C26H40N7O19P3S

1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-21-methylene-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadoco san-22-oic acid 3,5-dioxide

  • Molecular FormulaC26H40N7O19P3S
  • Average mass879.618 Da
  • Monoisotopic mass879.131226 Da
  • ChemSpider ID388390

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-21-methylen-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocos an-22-säure-3,5-dioxid [German] [ACD/IUPAC Name]
1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-21-methylene-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadoco san-22-oic acid 3,5-dioxide [ACD/IUPAC Name]
Acide 3,5-dioxyde de 1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-diméthyl-21-méthylène-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-di aza-3,5-diphosphadocosan-22-oïque [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[4-[[3-[[2-[(3-carboxy-1-oxo-3-buten-1-yl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate ) [ACD/Index Name]
4-({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-2-methylidene-4-oxobutanoic acid
4-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-2-methylidene-4-oxobutanoic acid
6008-93-1 [RN]
Itaconoyl CoA
Itaconoyl coenzyme A
itaconyl-CoA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C00531 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.712
Molar Refractivity: 183.1±0.5 cm3
#H bond acceptors: 26
#H bond donors: 11
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: -3.23
ACD/LogD (pH 5.5): -11.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 456 Å2
Polarizability: 72.6±0.5 10-24cm3
Surface Tension: 97.0±7.0 dyne/cm
Molar Volume: 467.8±7.0 cm3

Click to predict properties on the Chemicalize site


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