S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-Aminopurine-1,3,7-Triium-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxy-2-Hydroxy-3,3-Dimethyl-Butanoyl]Amino]Propanoylamino]Ethyl] (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-Dimethyl-3-Oxo-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]Propanethioate

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Properties Simple | Detailed

Formula C43H66N7O18P3S
IUPAC Name s-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] (2s)-2-[(8s,9s,10r,13s,14s,17r)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanethioate
Molecular Mass 1094.006 g·mol−1
Heat of Formation -4111.5 ± 16.7 kJ·mol−1
Dipole Moment 3.31 ± 1.08 D
Volume 1209.9 Å 3
Surface Area 952.81 Å 2
HOMO Energy -9.28 ± 0.55 eV
LUMO Energy -1.28 ± eV
Point Group Symmetry C1
InChIKey YKNKPVCYBDKMNG-ZKTJOKCMSA-O
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