S-{(9S)-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-Dioxo-2,4,6-Trioxa-11,15-Diaza-3Lambda~5~,5Lambda~5~-Diphosphaheptadecan-17-Yl} (2E)-2-Butenethioate

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Properties Simple | Detailed

Formula C25H40N7O17P3S
IUPAC Name s-[2-[3-[[4-[[[5-(6-aminopurin-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] (e)-but-2-enethioate
Molecular Mass 835.608 g·mol−1
Heat of Formation -3816.4 ± 16.7 kJ·mol−1
Dipole Moment 4.23 ± 1.08 D
Volume 874.08 Å 3
Surface Area 651.38 Å 2
HOMO Energy -9.25 ± 0.55 eV
LUMO Energy -1.33 ± eV
Point Group Symmetry C1
InChIKey KFWWCMJSYSSPSK-LBGMNVRUSA-N
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