(2S)-2-[[2-[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]Ethylsulfanyl]Acetyl]Amino]Pentanedioic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C28H47N8O21P3S
IUPAC Name (2s)-2-[[2-[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]ethylsulfanyl]acetyl]amino]pentanedioic acid
Molecular Mass 956.700 g·mol−1
Heat of Formation -4615.8 ± 16.7 kJ·mol−1
Dipole Moment 6.85 ± 1.08 D
Volume 1007.93 Å 3
Surface Area 817.36 Å 2
HOMO Energy -9.14 ± 0.55 eV
LUMO Energy -1.29 ± eV
Point Group Symmetry C1
InChIKey CRTJQBDWXLZESX-NOTSHUFBSA-O
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements C H O N P S