ChemSpider 2D Image | oxetanocin A 4-(dihydrogen phosphate) | C10H14N5O6P

oxetanocin A 4-(dihydrogen phosphate)

  • Molecular FormulaC10H14N5O6P
  • Average mass331.222 Da
  • Monoisotopic mass331.068176 Da
  • ChemSpider ID34999874

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[(2S,3R,4R)-4-(6-Amino-9H-purin-9-yl)-3-(hydroxymethyl)-2-oxetanyl]methyl dihydrogenato phosphate [ACD/IUPAC Name]
[(2S,3R,4R)-4-(6-Amino-9H-purin-9-yl)-3-(hydroxymethyl)-2-oxetanyl]methyldihydrogenphosphat [German] [ACD/IUPAC Name]
2,3-Oxetanedimethanol, 4-(6-amino-9H-purin-9-yl)-, 2-(dihydrogen phosphate), (2S,3R,4R)- [ACD/Index Name]
Dihydrogénophosphate de [(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-3-(hydroxyméthyl)-2-oxétanyl]méthyle [French] [ACD/IUPAC Name]
oxetanocin A 4-(dihydrogen phosphate)
[(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methyl dihydrogen phosphate
7D5
  • Miscellaneous

    • Chemical Class:

      A nucleoside phosphate that is oxetanocin A in which the hydroxy of the hydroxymethyl group attached to the carbon bonded to the oxetane oxygen has been converted into the corresponding dihydrogen pho sphate. ChEBI CHEBI:86011
      A nucleoside phosphate that is oxetanocin A in which the hydroxy of the hydroxymethyl group attached to the carbon bonded to the oxetane oxygen has been converted to the corresponding dihydrogen phosp hate. ChEBI CHEBI:86011

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

Density: 2.2±0.1 g/cm3
Boiling Point: 729.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.8±3.0 kJ/mol
Flash Point: 395.2±35.7 °C
Index of Refraction: 1.867
Molar Refractivity: 69.1±0.5 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -1.74
ACD/LogD (pH 5.5): -4.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 176 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 125.4±7.0 dyne/cm
Molar Volume: 152.4±7.0 cm3

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