ChemSpider 2D Image | (7R,12S)-12-Amino-7-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]-1,1,3,5-tetrahydroxy-4,6-dioxa-9-thia-2-aza-1,3,5-triphosphatridecan-13-oic acid 1,3,5-trioxide (non-pre
ferred name) | C15H26N7O14P3S

(7R,12S)-12-Amino-7-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]-1,1,3,5-tetrahydroxy-4,6-dioxa-9-thia-2-aza-1,3,5-triphosphatridecan-13-oic acid 1,3,5-trioxide (non-pre ferred name)

  • Molecular FormulaC15H26N7O14P3S
  • Average mass653.392 Da
  • Monoisotopic mass653.047119 Da
  • ChemSpider ID153404
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(7R,12S)-12-Amino-7-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]-1,1,3,5-tetrahydroxy-4,6-dioxa-9-thia-2-aza-1,3,5-triphosphatridecan-13-oic acid 1,3,5-trioxide (non-pre ferred name) [ACD/IUPAC Name]
(7R,12S)-12-Amino-7-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]-1,1,3,5-tetrahydroxy-4,6-dioxa-9-thia-2-aza-1,3,5-triphosphatridecan-13-säure-1,3,5-trioxid (non-preferr ed name) [German] [ACD/IUPAC Name]
Acide (7R,12S) 1,3,5-trioxyde de 12-amino-7-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytétrahydro-2-furanyl]-1,1,3,5-tétrahydroxy-4,6-dioxa-9-thia-2-aza-1,3,5-triphosphatridécan-13-oïque (n on-preferred name) [French] [ACD/IUPAC Name]
(2S)-2-Amino-4-[(2R)-2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[hydroxy-[hydroxy-(phosphonoamino)phosphoryl]oxyphosphoryl]oxyethyl]sulfanylbutanoic acid
109214-84-8 [RN]
5'-((Homocysteinyl)methyl)adenosine 5'-(β,γ-imidotriphosphate)
5'-Hcmait

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

Density: 2.4±0.1 g/cm3
Boiling Point: 1087.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 167.3±3.0 kJ/mol
Flash Point: 611.7±37.1 °C
Index of Refraction: 1.874
Molar Refractivity: 126.0±0.5 cm3
#H bond acceptors: 21
#H bond donors: 12
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: -4.24
ACD/LogD (pH 5.5): -11.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 400 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 159.7±7.0 dyne/cm
Molar Volume: 276.4±7.0 cm3

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