(3S,5S,9R,21S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)Tetrahydro-2-Furanyl]-3,5,9,21-Tetrahydroxy-8,8,21-Trimethyl-10,14-Dioxo-19-Thioxo-2,4,6-Trioxa-18-Thia-11,15-Diaza- 3,5-Diphosphatricosan-23-Oic Acid 3,5-Dioxide (Non-Preferred Name)

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Formula C27H44N7O19P3S2
IUPAC Name (3s)-5-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-ium-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]-3-hydroxy-3-methyl-5-thioxo-pentanoic acid
Molecular Mass 927.725 g·mol−1
Heat of Formation -4186.4 ± 16.7 kJ·mol−1
Dipole Moment 9.59 ± 1.08 D
Volume 970.51 Å 3
Surface Area 791.73 Å 2
HOMO Energy -8.73 ± 0.55 eV
LUMO Energy -1.38 ± eV
Point Group Symmetry C1
InChIKey JVXXLGZQKQFEOB-VRHQGPGLSA-N
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