ChemSpider 2D Image | Triphosphoric acid, mono[(2R)-2-[(1R)-1-(3H-imidazo[2,1-i]purin-3-yl)-2-oxoethoxy]-3-oxopropyl] ester | C12H14N5O13P3

Triphosphoric acid, mono[(2R)-2-[(1R)-1-(3H-imidazo[2,1-i]purin-3-yl)-2-oxoethoxy]-3-oxopropyl] ester

  • Molecular FormulaC12H14N5O13P3
  • Average mass529.187 Da
  • Monoisotopic mass528.980103 Da
  • ChemSpider ID4591046

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Triphosphoric acid, mono[(2R)-2-[(1R)-1-(3H-imidazo[2,1-i]purin-3-yl)-2-oxoethoxy]-3-oxopropyl] ester [ACD/Index Name]
[HYDROXY([HYDROXY((2R)-2-[(1R)-1-{IMIDAZO[2,1-F]PURIN-3-YL}-2-OXOETHOXY]-3-OXOPROPOXY)PHOSPHORYL]OXY)PHOSPHORYL]OXYPHOSPHONIC ACID
{[HYDROXY({HYDROXY[(2R)-2-[(1R)-1-{3H-IMIDAZO[2,1-F]PURIN-3-YL}-2-OXOETHOXY]-3-OXOPROPOXY]PHOSPHORYL}OXY)PHOSPHORYL]OXY}PHOSPHONIC ACID
2',3'-Dialdehyde etheno-ATP
84184-92-9 [RN]
Dial-ε ATP
Ethenoadenosine triphosphate-2',3'-dialdehyde
ETHENOADENOSINE TRIPHOSPHONATE-2',3'-DIALDEHYDE
Triphosphoric acid, mono(2-(1-(3H-imidazo(2,1-i)purin-3-yl)-2-oxoethoxy)-3-oxopropyl) ester, (R-(R*,R*))-

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

Density: 2.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.791
Molar Refractivity: 101.1±0.5 cm3
#H bond acceptors: 18
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: -4.10
ACD/LogD (pH 5.5): -10.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 281 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 143.4±7.0 dyne/cm
Molar Volume: 238.5±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement