2-Amino-9-{5-O-[({[(2-Amino-4-Oxo-6,7-Disulfanyl-1,5,5A,6,7,8,9A,10-Octahydro-4H-Pyrano[3,2-G]Pteridin-8-Yl)Methoxy](Hydroxy)Phosphoryl}Oxy)(Hydroxy)Phosphoryl]Pentofuranosyl}-3,9-Dihydro-6H-Purin-6-One

Molecule SVG Image

Properties Simple | Detailed

Formula C20H28N10O13P2S2
IUPAC Name carbononitridic isocyanate; methylidyne-[(1z)-2-oxo-1-[(3r)-5-(oxomethylene)-1,4-dithiaspiro[2.2]pentan-2-ylidene]-2-[(phosphoamino)methylamino]ethyl]ammonium; 2-(2-nitroso-6-oxo-8h-purine-1,3-diium-9-yl)-5-[(3-oxo-1,2,3λ5-dioxaphosphiran-3-yl)oxy]pent-1-en-4-yne-1,3-dione
Molecular Mass 742.573 g·mol−1
Heat of Formation 401.3 ± 16.7 kJ·mol−1
Dipole Moment 36.51 ± 1.08 D
Volume 658.34 Å 3
Surface Area 555.99 Å 2
HOMO Energy -8.07 ± 0.55 eV
LUMO Energy -4.68 ± eV
Point Group Symmetry C1
Synonyms
  • (2-amino-4-keto-6,7-dimercapto-1,5,5a,6,7,8,9a,10-octahydropyrano[5,6-g]pteridin-8-yl)methyl [[5-(2-amino-6-keto-3h-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate
  • (2-amino-4-oxo-6,7-bis-sulfanyl-1,5,5a,6,7,8,9a,10-octahydropyrano[5,6-g]pteridin-8-yl)methyl [[5-(2-amino-6-oxo-3h-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate
  • (2-amino-4-oxo-6,7-bis-sulfanyl-1,5,5a,6,7,8,9a,10-octahydropyrano[5,6-g]pteridin-8-yl)methyl [[5-(2-amino-6-oxo-3h-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate
  • (2-amino-6,7-dimercapto-4-oxo-1,5,5a,6,7,8,9a,10-octahydropyrano[5,6-g]pteridin-8-yl)methyl [[5-(2-amino-6-oxo-3h-purin-9-yl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] hydrogen phosphate
InChIKey YDYCAANTTOPADF-UHFFFAOYSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements P S C O N