ChemSpider 2D Image | (9R,20E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-N,N,N,8,8-pentamethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosph adocos-20-en-22-aminium 3,5-dioxide | C28H48N8O17P3S

(9R,20E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-N,N,N,8,8-pentamethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosph adocos-20-en-22-aminium 3,5-dioxide

  • Molecular FormulaC28H48N8O17P3S
  • Average mass893.710 Da
  • Monoisotopic mass893.206543 Da
  • ChemSpider ID26332126

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(9R,20E) 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-N,N,N,8,8-pentaméthyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-dia za-3,5-diphosphadocos-20-én-22-aminium [French] [ACD/IUPAC Name]
(9R,20E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-N,N,N,8,8-pentamethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosph adocos-20-en-22-aminium 3,5-dioxide [ACD/IUPAC Name]
(9R,20E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-N,N,N,8,8-pentamethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosph adocos-20-en-22-aminium-3,5-dioxid [German] [ACD/IUPAC Name]
Adenosine, 5'-O-[hydroxy[[hydroxy[[(3R,14E)-3-hydroxy-2,2,17,17-tetramethyl-4,8,13-trioxo-12-thia-5,9-diaza-17-azoniaoctadec-14-en-1-yl]oxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
(E)-4-(trimethylammonio)but-2-enoyl-CoA
(E)-4-(trimethylammonio)but-2-enoyl-coenzyme A
4-trimethylammonio-2E-butenoyl-CoA
crotonobetainyl-CoA
crotonobetainyl-coenzyme A
  • Miscellaneous

    • Chemical Class:

      An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-4-(trimethylammonio)but-2-enoic acid. ChEBI CHEBI:61123

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 25
#H bond donors: 10
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: -6.99
ACD/LogD (pH 5.5): -7.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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