ChemSpider 2D Image | BETA-METHYLENE-THIAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE | C20H27N7O13P2S

β-METHYLENE-THIAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE

  • Molecular FormulaC20H27N7O13P2S
  • Average mass667.480 Da
  • Monoisotopic mass667.086304 Da
  • ChemSpider ID113684
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl [(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl methylenebis[hydrogen (phosph onate)] [ACD/IUPAC Name]
[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl-[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl-methylenbis[hydrogen(phosphon at)] [German] [ACD/IUPAC Name]
Méthylènebis[hydrogéno(phosphonate)] de [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]méthyle et de [(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxytétrahydro -2-furanyl]méthyle [French] [ACD/IUPAC Name]
β-METHYLENE-THIAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE
{[(2R,3S,4R,5R)-5-(6-Amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethoxy]-hydroxy-phosphorylmethyl}-phosphonic acid mono-[(2R,3S,4R,5R)-5-(4-carbamoyl-thiazol-2-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethyl] ester
102977-57-1 [RN]
Adenosine, 5'-(hydrogen (phosphonomethyl)phosphonate), 5'-ester with 2-β-D-ribofuranosyl-4-thiazolecarboxamide
TAD
β-Methylene tad
β-Methylene TAD
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS014333 [DBID]
AIDS-014333 [DBID]
NSC 617998 [DBID]
NSC617998 [DBID]

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

Density: 2.3±0.1 g/cm3
Boiling Point: 1124.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 173.5±3.0 kJ/mol
Flash Point: 634.1±37.1 °C
Index of Refraction: 1.912
Molar Refractivity: 136.7±0.5 cm3
#H bond acceptors: 20
#H bond donors: 10
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -4.25
ACD/LogD (pH 5.5): -9.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 366 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 140.2±7.0 dyne/cm
Molar Volume: 291.1±7.0 cm3

Click to predict properties on the Chemicalize site






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