ChemSpider 2D Image | Thio-ITP | C10H15N4O13P3S

Thio-ITP

  • Molecular FormulaC10H15N4O13P3S
  • Average mass524.231 Da
  • Monoisotopic mass523.956909 Da
  • ChemSpider ID2300827

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

27652-34-2 [RN]
6-Mercaptopurine ribonucleoside triphosphate
9-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-β-D-ribofuranosyl]-1,9-dihydro-6H-purin-6-thion [German] [ACD/IUPAC Name]
9-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-β-D-ribofuranosyl]-1,9-dihydro-6H-purine-6-thione [ACD/IUPAC Name]
9-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-β-D-ribofuranosyl]-1,9-dihydro-6H-purine-6-thione [French] [ACD/IUPAC Name]
9H-Purine-6-thiol, 9-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-β-D-ribofuranosyl]- [ACD/Index Name]
Thio-ITP
({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanyl-9H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
6-Thioinosine triphosphate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 169530 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.6±0.1 g/cm3
Boiling Point: 924.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.9±3.0 kJ/mol
Flash Point: 512.9±37.1 °C
Index of Refraction: 1.902
Molar Refractivity: 95.2±0.5 cm3
#H bond acceptors: 17
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -4.49
ACD/LogD (pH 5.5): -10.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 321 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 174.7±7.0 dyne/cm
Molar Volume: 204.3±7.0 cm3

Click to predict properties on the Chemicalize site


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