S-{(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-Dioxo-2,4,6-Trioxa-11,15-Diaza-3Lambda~5~,5Lambda~5~-Diphosphaheptadecan-17-Yl} 3-[(3As,4S,7As)-7A-Methyl-1,5-Dioxooctahydro-1H-Inden-4-Yl]Propanethioate

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Properties Simple | Detailed

Formula C34H47N7O19P3S
IUPAC Name (1as,3as,7ar)-4-(3-hydroxyprop-2-ynyl)-1,2,3,3a,6,7-hexahydrocyclopropa[i]indene-1a,5-diol; [(2e,4z)-5-(6-aminopurine-1,3,7-triium-9-yl)-2,4-dihydroxy-3-phosphonooxy-penta-2,4-dienyl] dihydroxyphosphanyl hydrogen phosphate; (e)-3-[[(z)-2-(2,4-dihydrofuran-3,4-diid-3-yl)-1,2-dihydroxy-vinyl]amino]propanoyl-(2-sulfanylethylidene)ammonium; hydron
Molecular Mass 990.822 g·mol−1
Heat of Formation -3747.4 ± 16.7 kJ·mol−1
Dipole Moment 7.88 ± 1.08 D
Volume 1111.98 Å 3
Surface Area 898.01 Å 2
HOMO Energy -7.83 ± 0.55 eV
LUMO Energy -2.21 ± eV
Point Group Symmetry C1
InChIKey IWNWMTZIJPUDPV-MDQHZGBLSA-N
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