ChemSpider 2D Image | (9R,20E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9,19-tetrahydroxy-8,8-dimethyl-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocos-2 0-en-22-oic acid 3,5-dioxide (non-preferred name) | C25H40N7O19P3S

(9R,20E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9,19-tetrahydroxy-8,8-dimethyl-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocos-2 0-en-22-oic acid 3,5-dioxide (non-preferred name)

  • Molecular FormulaC25H40N7O19P3S
  • Average mass867.607 Da
  • Monoisotopic mass867.131226 Da
  • ChemSpider ID61714830

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(3R,5S,9R,19S,20E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9,19-tetrahydroxy-8,8-dimethyl-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphos phadocos-20-en-22-oic acid 3,5-dioxide (non-preferred name) [ACD/IUPAC Name]
(3R,5S,9R,19S,20E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9,19-tetrahydroxy-8,8-dimethyl-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphos phadocos-20-en-22-säure-3,5-dioxid (non-preferred name) [German] [ACD/IUPAC Name]
(9R,20E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9,19-tetrahydroxy-8,8-dimethyl-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocos-2 0-en-22-oic acid 3,5-dioxide (non-preferred name) [ACD/IUPAC Name]
(9R,20E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9,19-tetrahydroxy-8,8-dimethyl-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocos-2 0-en-22-säure-3,5-dioxid (non-preferred name) [German] [ACD/IUPAC Name]
Acide (3R,5S,9R,19S,20E) 3,5-dioxyde de 1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]-3,5,9,19-tétrahydroxy-8,8-diméthyl-10,14-dioxo-2,4,6-trioxa-18-thia-1 1,15-diaza-3,5-diphosphadocos-20-én-22-oïque (non-preferred name) [French] [ACD/IUPAC Name]
Acide (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]-3,5,9,19-tétrahydroxy-8,8-diméthyl-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza -3,5-diphosphadocos-20-én-22-oïque (non-preferred name) [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[(R)-[[(S)-[(3R)-4-[[3-[[2-[[(1S,2E)-3-carboxy-1-hydroxy-2-propen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]- , 3'-(dihydrogen phosphate) [ACD/Index Name]
Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[(2E)-3-carboxy-1-hydroxy-2-propen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihyd rogen phosphate) [ACD/Index Name]
SCA
Succinyl-Coenzyme A

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: 178.7±0.5 cm3
#H bond acceptors: 26
#H bond donors: 12
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -3.93
ACD/LogD (pH 5.5): -11.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 459 Å2
Polarizability: 70.8±0.5 10-24cm3
Surface Tension: 101.5±7.0 dyne/cm
Molar Volume: 452.6±7.0 cm3

Click to predict properties on the Chemicalize site


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