[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxyphosphonoyl [(2S,3R,4S,5S)-5-(3-ethanoylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate

Systemtic Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxyphosphonoyl [(2S,3R,4S,5S)-5-(3-ethanoylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate Openeye Name: [(2S,3R,4S,5S)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonoyl phosphate CAS Name: [(2S,3R,4S,5S)-5-(3-acetyl-1-pyridin-1-iumyl)-3,4-dihydroxy-2-oxolanyl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxyphosphonoyl phosphate IUPAC Name: [(2S,3R,4S,5S)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonoyl phosphate Traditional Name: [(2S,3R,4S,5S)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonoyl phosphate Formula: C22H28N6O13P2 MolecularWeight: 646.437642

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=C[N+](=CC=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O

Isomeric SMILES

CC(=O)C1=C[N+](=CC=C1)[C@@H]2[C@H]([C@H]([C@@H](O2)COP(=O)([O-])OP(=O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O

InChI

InChI=1S/C22H28N6O13P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)16(31)13(39-21)7-38-43(35,36)41-42(34)37-6-12-15(30)18(33)22(40-12)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-33,42H,6-7H2,1H3,(H2-,23,24,25,35,36)/t12-,13+,15-,16+,17+,18-,21+,22-/m1/s1