(2S)-2-({(3S,5R,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-10,14,20-Trioxo-2,4,6-Trioxa-18-Thia-11,15-Diaz A-3Lambda~5~,5Lambda~5~-Diphosphaicosan-20-Yl}Amino)Pentanedioic Acid (Non-Preferred Name)

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Properties Simple | Detailed

Formula C28H45N8O21P3S
IUPAC Name (2s)-2-[[2-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-ium-6-ylium-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanyl]acetyl]amino]pentanedioic acid
Molecular Mass 954.684 g·mol−1
Heat of Formation -4578.7 ± 16.7 kJ·mol−1
Dipole Moment 10.19 ± 1.08 D
Volume 1011.19 Å 3
Surface Area 843.3 Å 2
HOMO Energy -9.12 ± 0.55 eV
LUMO Energy -1.43 ± eV
Point Group Symmetry C1
InChIKey WCWCYRFADJEDNS-NOTSHUFBSA-N
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