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

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Properties Simple | Detailed

Formula C19H28N8O14P2
IUPAC Name [(2r,3s,4r,5r)-5-(6-λ1-azanyl-2-oxo-4,5-dihydropyrimidin-1-ium-4-ylium-5-id-3-yl)-2-[[[(2r,3s,4r,5r)-5-(6-λ1-azanylpurin-9-yl)-4-oxido-2-(oxidomethyl)tetrahydrofuran-3-yl]oxy-oxido-phosphoryl]oxymethyl]-4-oxido-tetrahydrofuran-5-id-3-yl] phosphate
Molecular Mass 654.418 g·mol−1
Heat of Formation -2711.7 ± 16.7 kJ·mol−1
Dipole Moment 9.71 ± 1.08 D
Volume 651.78 Å 3
Surface Area 532.17 Å 2
HOMO Energy -9.08 ± 0.55 eV
LUMO Energy -0.72 ± eV
Point Group Symmetry C1
Synonyms
  • 3'-cytidylic acid, adenylyl-(3'-5')-
  • [(2r,3s,4r,5r)-5-(4-amino-2-keto-pyrimidin-1-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(4-amino-2-oxo-1-pyrimidinyl)-4-hydroxy-3-phosphonooxy-2-tetrahydrofuranyl]methyl [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-4-hydroxy-2-(hydroxymethyl)-3-tetrahydrofuranyl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
  • adenylyl(3'-5')cytidine-3'-phosphate
  • apcp
CAS Number(s)
  • 24458-29-5
  • 2348-33-6
InChIKey YRNQEPCYFNBXEA-KPKSGTNCSA-N
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