ChemSpider 2D Image | ALPHA-BETA METHYLENE ADP-RIBOSE | C16H25N5O13P2

α-β METHYLENE ADP-RIBOSE

  • Molecular FormulaC16H25N5O13P2
  • Average mass557.343 Da
  • Monoisotopic mass557.092407 Da
  • ChemSpider ID394008

  • 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,5S)-3,4,5-trihydroxytetrahydro-2-furanyl]methyl methylenebis[hydrogen (phosphonate)] [ACD/IUPAC Name]
[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl-[(2R,3S,4R,5S)-3,4,5-trihydroxytetrahydro-2-furanyl]methyl-methylenbis[hydrogen(phosphonat)] [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,5S)-3,4,5-trihydroxytétrahydro-2-furanyl]méthyle (non-prefer red name) [French] [ACD/IUPAC Name]
α-β METHYLENE ADP-RIBOSE
{[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHOXY]-HYDROXY-PHOSPHORYLMETHYL}-PHOSPHONIC ACID MONO-(3,4,5-TRIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL) ESTER
AB3
ADV
AMPCPR

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

Density: 2.3±0.1 g/cm3
Boiling Point: 973.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 148.5±3.0 kJ/mol
Flash Point: 542.2±37.1 °C
Index of Refraction: 1.861
Molar Refractivity: 108.1±0.5 cm3
#H bond acceptors: 18
#H bond donors: 9
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -4.19
ACD/LogD (pH 5.5): -9.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 302 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 140.7±7.0 dyne/cm
Molar Volume: 239.7±7.0 cm3

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