ChemSpider 2D Image | (21E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8,21-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricos-
21-en-23-oic acid 3,5-dioxide | C27H42N7O19P3S

(21E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8,21-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricos- 21-en-23-oic acid 3,5-dioxide

  • Molecular FormulaC27H42N7O19P3S
  • Average mass893.644 Da
  • Monoisotopic mass893.146912 Da
  • ChemSpider ID4444198
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres


More details:






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

(21E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8,21-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricos- 21-en-23-oic acid 3,5-dioxide [ACD/IUPAC Name]
(21E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8,21-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricos- 21-en-23-säure-3,5-dioxid [German] [ACD/IUPAC Name]
9024-24-2 [RN]
Acide (21E) 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-8,8,21-triméthyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza -3,5-diphosphatricos-21-én-23-oïque [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[4-[[3-[[2-[[(3E)-4-carboxy-3-methyl-1-oxo-3-buten-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydr ogen phosphate) [ACD/Index Name]
3-Methylglutaconyl-Coenzyme A
trans-3-methylglutaconyl-Coenzyme A
3-methylglutaconyl-CoA
3-メチルグルタコニルCoA [Japanese]
trans-3-Methylglutaconyl-CoA

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

C03231 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.704
Molar Refractivity: 187.7±0.5 cm3
#H bond acceptors: 26
#H bond donors: 11
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: -3.02
ACD/LogD (pH 5.5): -10.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 456 Å2
Polarizability: 74.4±0.5 10-24cm3
Surface Tension: 94.0±7.0 dyne/cm
Molar Volume: 483.8±7.0 cm3

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