[(2R,3S,4R)-3-{[{[(2R,3S,4R,5R)-5-(4-Amino-2-Oxo-1(2H)-Pyrimidinyl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methoxy}(Hydroxy)Phosphoryl]Oxy}-4-(6-Amino-9H-Purin-9-Yl)Tetrahydro-2-Furanyl]Methyl Dihydrogen Phosphate

Molecule SVG Image

Properties Simple | Detailed

Formula C19H28N8O13P2
IUPAC Name [(2r,3s,4r)-3-[[(2r,3s,4r,5r)-5-(6-λ1-azanyl-2-oxo-4,5-dihydropyrimidin-1-ium-4-ylium-5-id-3-yl)-3,4-dioxido-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-4-(6-λ1-azanylpurin-9-yl)tetrahydrofuran-2-yl]methyl phosphate
Molecular Mass 638.419 g·mol−1
Heat of Formation -2537.8 ± 16.7 kJ·mol−1
Dipole Moment 10.18 ± 1.08 D
Volume 642.05 Å 3
Surface Area 538.01 Å 2
HOMO Energy -8.95 ± 0.55 eV
LUMO Energy -0.74 ± eV
Point Group Symmetry C1
Synonyms
  • 5'-o-phosphoryl-1'-deoxy-2'-isoadenylyl-(3'-->5')-cytidine
  • [(2r,3s,4r,5r)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2r,3s,4r)-4-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl [(2r,3s,4r)-4-(6-amino-9-purinyl)-2-(phosphonooxymethyl)-3-tetrahydrofuranyl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [(2r,3s,4r)-4-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2r,3s,4r)-4-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2r,3s,4r)-4-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
  • pisodapc
InChIKey UCRSQIBPCAXGGR-AONHZOMNSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C P O N