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ChemSpider 2D Image | 5'-O-[{[{[(4Z)-4-({(3Z)-3-[(2-{[(2S)-2-Carboxypropanoyl]sulfanyl}ethyl)imino]-3-hydroxypropyl}imino)-3,4-dihydroxy-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihyd rogen phosphate) | C25H40N7O19P3S

5'-O-[{[{[(4Z)-4-({(3Z)-3-[(2-{[(2S)-2-Carboxypropanoyl]sulfanyl}ethyl)imino]-3-hydroxypropyl}imino)-3,4-dihydroxy-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihyd rogen phosphate)

  • Molecular FormulaC25H40N7O19P3S
  • Average mass867.607 Da
  • Monoisotopic mass867.131226 Da
  • ChemSpider ID388424

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

Date of deprecation: 11:20, Jun 19, 2014
Reason for deprecation: Deprecate record: Missing stereochemistry in the CoA.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

5'-O-[{[{[(4Z)-4-({(3Z)-3-[(2-{[(2S)-2-Carboxypropanoyl]sulfanyl}ethyl)imino]-3-hydroxypropyl}imino)-3,4-dihydroxy-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosin3'-(dihydro genphosphat) [German] [ACD/IUPAC Name]
5'-O-[{[{[(4Z)-4-({(3Z)-3-[(2-{[(2S)-2-Carboxypropanoyl]sulfanyl}ethyl)imino]-3-hydroxypropyl}imino)-3,4-dihydroxy-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihyd rogen phosphate) [ACD/IUPAC Name]
5'-O-[{[{[(4Z)-4-({(3Z)-3-[(2-{[(2S)-2-Carboxypropanoyl]sulfanyl}éthyl)imino]-3-hydroxypropyl}imino)-3,4-dihydroxy-2,2-diméthylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adénosine-3'-(dihyd rogène phosphate) [French] [ACD/IUPAC Name]
Acide (20S) 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-8,8,20-triméthyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza -3,5-diphosphahénicosan-21-oïque (non-preferred name) [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[[(4Z)-4-[[(3Z)-3-[[2-[[(2S)-2-carboxy-1-oxopropyl]thio]ethyl]imino]-3-hydroxypropyl]imino]-3,4-dihydroxy-2,2-dimethylbutyl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydr ogen phosphate) [ACD/Index Name]
(2S)-3-({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-methyl-3-oxopropanoic acid
(2S)-3-{[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-methyl-3-oxopropanoic acid
73173-91-8 [RN]
CH3-malonyl-CoA
CH3-malonyl-Coenzyme A

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

C00683 [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: 1.720
Molar Refractivity: 178.5±0.5 cm3
#H bond acceptors: 26
#H bond donors: 11
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 3
ACD/LogP: -3.91
ACD/LogD (pH 5.5): -10.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 456 Å2
Polarizability: 70.8±0.5 10-24cm3
Surface Tension: 100.2±7.0 dyne/cm
Molar Volume: 451.8±7.0 cm3

Click to predict properties on the Chemicalize site


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