[[(2R,3S,4R,5R)-5-(2-Amino-6-Oxo-1H-Purine-3,7-Diium-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl] [(2R,3S,4S,5S,6R)-5-[[(1S)-1-[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]Ethyl]Amino]-3,4-Dihydroxy-6-Methyl-Tetrahydropyran-2-Yl] Hydrogen Phosphate

Molecule SVG Image

Properties Simple | Detailed

Formula C39H64N13O30P5S
IUPAC Name [[(2r,3s,4r,5r)-5-(2-amino-6-oxo-1h-purine-3,7-diium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3s,4s,5s,6r)-5-[[(1s)-1-[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]ethyl]amino]-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl] hydrogen phosphate
Molecular Mass 1381.928 g·mol−1
Heat of Formation -6559.3 ± 16.7 kJ·mol−1
Dipole Moment 14.69 ± 1.08 D
Volume 1409.96 Å 3
Surface Area 1149.54 Å 2
HOMO Energy -8.81 ± 0.55 eV
LUMO Energy -1.47 ± eV
Point Group Symmetry C1
InChIKey NPHCGCRDHWPVRC-NLBQBQJKSA-Q
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements C H O N P S