Triphosphoric Acid, Mono[[(2S,3R,4R)-4-(6-Amino-9H-Purin-9-Yl)-3-(Hydroxymethyl)-2-Oxetanyl]Methyl] Ester

Molecule SVG Image

Properties Simple | Detailed

Formula C10H16N5O12P3
IUPAC Name [[(2s,3r,4r)-4-(6-aminopurine-1,3,7-triium-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
Molecular Mass 491.182 g·mol−1
Heat of Formation -2797.9 ± 16.7 kJ·mol−1
Dipole Moment 2.94 ± 1.08 D
Volume 470.38 Å 3
Surface Area 394.88 Å 2
HOMO Energy -9.13 ± 0.55 eV
LUMO Energy -1.59 ± eV
Point Group Symmetry C1
Synonyms
  • [(2s,3r,4r)-4-(6-amino-9-purinyl)-3-(hydroxymethyl)-2-oxetanyl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [(2s,3r,4r)-4-(6-aminopurin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [(2s,3r,4r)-4-(6-aminopurin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [(2s,3r,4r)-4-(6-aminopurin-9-yl)-3-methylol-oxetan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • oxetanocin a triphosphate
  • oxt-atp
InChIKey QPXUYEBFFPGHRP-OXOINMOOSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C P O N