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ChemSpider 2D Image | S-Methylmalonyl-CoA | C25H40N7O19P3S

S-Methylmalonyl-CoA

  • Molecular FormulaC25H40N7O19P3S
  • Average mass867.607 Da
  • Monoisotopic mass867.131226 Da
  • ChemSpider ID13628334

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

Date of deprecation: 13:33, Feb 22, 2024
Reason for deprecation: Deprecate record: Testing Bad record 2

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Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

S-Methylmalonyl-CoA
(9R,20S)-1-[(3S,4R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8,20-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicosan- 21-oic acid 3,5-dioxide (non-preferred name) [ACD/IUPAC Name]
(9R,20S)-1-[(3S,4R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8,20-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicosan- 21-säure-3,5-dioxid (non-preferred name) [German] [ACD/IUPAC Name]
73173-91-8 [RN]
9-{(4ξ)-5-O-[{[{[(3R,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]-3-O-pho sphono-D-erythro-pentofuranosyl}-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-{(4ξ)-5-O-[{[{[(3R,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]-3-O-pho sphono-D-erythro-pentofuranosyl}-9H-purin-6-amine [ACD/IUPAC Name]
9-{(4ξ)-5-O-[{[{[(3R,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]-3-O-pho sphono-D-érythro-pentofuranosyl}-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[(4ξ)-5-O-[[[[(3R)-4-[[3-[[2-[[(2S)-2-carboxy-1-oxopropyl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-3-O-phos phono-D-erythro-pentofuranosyl]- [ACD/Index Name]
9H-Purin-6-amine, 9-[(4ξ)-5-O-[[[[[(3R,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]hydroxyphosph inyl]-3-O-phosphono-D-erythro-pentofuranosyl]- [ACD/Index Name]
Acide (9R,20S) 3,5-dioxyde de 1-[(3S,4R)-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]
More...

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

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

Density: 1.9±0.0 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.720
Molar Refractivity: 178.5±0.0 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±0.0 10-24cm3
Surface Tension: 100.2±0.0 dyne/cm
Molar Volume: 451.8±0.0 cm3

Click to predict properties on the Chemicalize site


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