2-{(3R,9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)Tetrahydro-2-Furanyl]-3,5,9-Trihydroxy-8,8-Dimethyl-3,5-Dioxido-10,14,19,22-Tetraoxo-2,4,6-Trioxa-11,15,18-Triaza-3Lambda~5~,5Lambda~5~-Diphosphadocosan-22-Yl}Benzoic Acid

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Formula C32H45N8O20P3
IUPAC Name [(2r,3r)-3-(6-aminopurine-1,3,7-triium-9-yl)-2-[(z)-1-dihydroxyphosphanyloxy-2-hydroxy-vinyl]oxiran-2-yl]methyl dihydroxyphosphanyl phosphate; hydron; 2-[4-[2-[3-[(2-hydroxy-3-methanidyl-4-oxo-but-3-enoyl)amino]propanoylamino]ethylamino]-4-oxo-butanoyl]benzoic acid; methane; hydrate
Molecular Mass 958.694 g·mol−1
Heat of Formation -3896.0 ± 16.7 kJ·mol−1
Dipole Moment 14.82 ± 1.08 D
Volume 1062.81 Å 3
Surface Area 874.96 Å 2
HOMO Energy -7.31 ± 0.55 eV
LUMO Energy -2.08 ± eV
Point Group Symmetry C1
InChIKey QCTNXUGGWNSKFY-HSJNEKGZSA-N
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