Found 1 result

Search term: CC(C)(CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)N[C@@H](CCC(O)=O)C(O)=O (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | (2S)-2-({(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14,20-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaicosan-20-yl}amin | C28H45N8O21P3S

(2S)-2-({(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14,20-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3λ5,5λ5-diphosphaicosan-20-yl}amin

  • Molecular FormulaC28H45N8O21P3S
  • Average mass954.684 Da
  • Monoisotopic mass954.163269 Da
  • ChemSpider ID35033582

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S)-2-({(3S,5R,9R)-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-dimethyl-3,5-dioxido-10,14,20-trioxo-2,4,6-trioxa-18-thia-11,15-diaz ;a-3λ5,5λ5-diphosphaicosan-20-yl}amino)pentandisäure (non-preferred name) [German] [ACD/IUPAC Name]
(2S)-2-({(3S,5R,9R)-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-dimethyl-3,5-dioxido-10,14,20-trioxo-2,4,6-trioxa-18-thia-11,15-diaz ;a-3λ5,5λ5-diphosphaicosan-20-yl}amino)pentanedioic acid (non-preferred name) [ACD/IUPAC Name]
(2S)-2-({(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14,20-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3λ5,5λ5-diphosphaicosan-20-yl}amin
Acide (2S)-2-({(3S,5R,9R)-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-diméthyl-10,14,20-trioxo-3,5-dioxydo-2,4,6-trioxa-18-thia-11,1 ;5-diaza-3λ5,5λ5-diphosphaicosan-20-yl}amino)pentanedioïque (non-preferred name) [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[(S)-[[(R)-[[(3R,16S)-16,18-dicarboxy-3-hydroxy-2,2-dimethyl-4,8,14-trioxo-12-thia-5,9,15-triazaoctadec-1-yl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
(2s)-2-({(3s,5r,9r)-1-[(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)tetrahydrofuran-2-Yl]-3,5,9-Trihydroxy-8,8-Dimethyl-3,5-Dioxido-10,14,20-Trioxo-2,4,6-Trioxa-18-Thia-11,15-Diaza-3λ5,5λ5-Diphosphaicosan-20-Yl}amino)pentanedioic Acid (Non-Preferred Name)
1C4

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: 197.3±0.5 cm3
#H bond acceptors: 29
#H bond donors: 13
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 3
ACD/LogP: -6.40
ACD/LogD (pH 5.5): -13.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -15.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 505 Å2
Polarizability: 78.2±0.5 10-24cm3
Surface Tension: 100.9±7.0 dyne/cm
Molar Volume: 499.6±7.0 cm3

Click to predict properties on the Chemicalize site


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