[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-[7,8-dimethyl-2,4-bis(oxidanylidene)pyrimido[4,5-b]quinolin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate

Systemtic Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-[7,8-dimethyl-2,4-bis(oxidanylidene)pyrimido[4,5-b]quinolin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate Openeye Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-pyrimido[4,5-b]quinolin-10-yl)-2,3,4-trihydroxy-pentyl] hydrogen phosphate CAS Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-10-pyrimido[4,5-b]quinolinyl)-2,3,4-trihydroxypentyl] hydrogen phosphate IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate Traditional Name: [[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4S)-5-(2,4-diketo-7,8-dimethyl-pyrimido[4,5-b]quinolin-10-yl)-2,3,4-trihydroxy-pentyl] hydrogen phosphate Formula: C28H34N8O15P2 MolecularWeight: 784.561682

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C2C(=C1)C=C3C(=O)NC(=O)N=C3N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O)C

Isomeric SMILES

CC1=C(C=C2C(=C1)C=C3C(=O)NC(=O)N=C3N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O)C

InChI

InChI=1S/C28H34N8O15P2/c1-11-3-13-5-14-24(33-28(43)34-26(14)42)35(15(13)4-12(11)2)6-16(37)20(39)17(38)7-48-52(44,45)51-53(46,47)49-8-18-21(40)22(41)27(50-18)36-10-32-19-23(29)30-9-31-25(19)36/h3-5,9-10,16-18,20-22,27,37-41H,6-8H2,1-2H3,(H,44,45)(H,46,47)(H2,29,30,31)(H,34,42,43)/t16-,17+,18+,20-,21+,22+,27+/m0/s1