ChemSpider 2D Image | (21S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9,21-tetrahydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosa n-22-oic acid 3,5-dioxide | C25H40N7O20P3S

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

  • Molecular FormulaC25H40N7O20P3S
  • Average mass883.606 Da
  • Monoisotopic mass883.126160 Da
  • ChemSpider ID389276

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(21S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9,21-tetrahydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosa n-22-oic acid 3,5-dioxide [ACD/IUPAC Name]
(21S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9,21-tetrahydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosa n-22-säure-3,5-dioxid [German] [ACD/IUPAC Name]
2043-93-8 [RN]
Acide (21S) 3,5-dioxyde de 1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]-3,5,9,21-tétrahydroxy-8,8-diméthyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaz a-3,5-diphosphadocosan-22-oïque [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[4-[[3-[[2-[[(3S)-3-carboxy-3-hydroxy-1-oxopropyl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen p hosphate) [ACD/Index Name]
(3S)-3-Carboxy-3-hydroxypropanoyl-Coenzyme A
(3S)-3-Carboxy-3-hydroxypropionyl-Coenzyme A
L-Malyl-Coenzyme A
Malyl-coenzyme A
S-(3-carboxy-3-hydroxypropanoate) CoA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C04348 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.730
Molar Refractivity: 179.5±0.5 cm3
#H bond acceptors: 27
#H bond donors: 12
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: -4.19
ACD/LogD (pH 5.5): -12.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 476 Å2
Polarizability: 71.2±0.5 10-24cm3
Surface Tension: 105.7±7.0 dyne/cm
Molar Volume: 449.8±7.0 cm3

Click to predict properties on the Chemicalize site


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