ChemSpider 2D Image | (2R,3R,4R,5R)-5-({[{[{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2-(3-carbamothioyl-1-pyridiniumyl)-4-hy droxytetrahydro-3-furanolate | C21H27N7O13P2S

(2R,3R,4R,5R)-5-({[{[{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2-(3-carbamothioyl-1-pyridiniumyl)-4-hy droxytetrahydro-3-furanolate

  • Molecular FormulaC21H27N7O13P2S
  • Average mass679.491 Da
  • Monoisotopic mass679.086304 Da
  • ChemSpider ID2339002

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2R,3R,4R,5R)-5-({[{[{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2-(3-carbamothioyl-1-pyridiniumyl)-4-hy droxytetrahydro-3-furanolat [German] [ACD/IUPAC Name]
(2R,3R,4R,5R)-5-({[{[{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2-(3-carbamothioyl-1-pyridiniumyl)-4-hy droxytetrahydro-3-furanolate [ACD/IUPAC Name]
(2R,3R,4R,5R)-5-({[{[{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]méthoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}méthyl)-2-(3-carbamothioyl-1-pyridiniumyl)-4-hy droxytétrahydro-3-furanolate [French] [ACD/IUPAC Name]
(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamothioyl-1-pyridin-1-iumyl)-4-hydroxy-3-oxolanolate
223-828-6 [EINECS]
4090-29-3 [RN]
Adenosine 5'-(trihydrogen diphosphate), 5',5'-ester with 3-(aminothioxomethyl)-1-β-D-ribofuranosylpyridinium ate
Thio-NAD
Thionicotinamide adenine dinucleotide
Thionicotinamide nad
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 20
#H bond donors: 10
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -8.14
ACD/LogD (pH 5.5): -7.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 356 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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