ChemSpider 2D Image | (9R,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-8,8,21-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosph
atricosan-23-oic acid 3,5-dioxide | C27H44N7O20P3S

(9R,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-8,8,21-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosph atricosan-23-oic acid 3,5-dioxide

  • Molecular FormulaC27H44N7O20P3S
  • Average mass911.659 Da
  • Monoisotopic mass911.157471 Da
  • ChemSpider ID392859
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(9R,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-8,8,21-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosph atricosan-23-oic acid 3,5-dioxide [ACD/IUPAC Name]
(9R,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-8,8,21-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosph atricosan-23-säure-3,5-dioxid [German] [ACD/IUPAC Name]
Acide (9R,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-8,8,21-triméthyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11, 15-diaza-3,5-diphosphatricosan-23-oïque [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[(3S)-4-carboxy-3-hydroxy-3-methyl-1-oxobutyl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'- (dihydrogen phosphate) [ACD/Index Name]
(3S)-3-hydroxy-3-methylglutaryl-CoA
(3S)-5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-hydroxy-3-methyl-5-oxopentanoic acid
(S)-3-Hydroxy-3-methylglutaryl-CoA
(S)-3-hydroxy-3-methylglutaryl-Coenzyme A
1553-55-5 [RN]
3-hydroxy-3-methylglutaryl-CoA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:15467 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.705
Molar Refractivity: 189.1±0.5 cm3
#H bond acceptors: 27
#H bond donors: 12
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 3
ACD/LogP: -4.59
ACD/LogD (pH 5.5): -11.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 476 Å2
Polarizability: 75.0±0.5 10-24cm3
Surface Tension: 97.2±7.0 dyne/cm
Molar Volume: 486.3±7.0 cm3

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