[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-[8-chloranyl-7-methyl-2,4-bis(oxidanylidene)benzo[g]pteridin-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-[8-chloranyl-7-methyl-2,4-bis(oxidanylidene)benzo[g]pteridin-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-(8-chloro-7-methyl-2,4-dioxo-benzo[g]pteridin-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-(8-chloro-7-methyl-2,4-dioxo-10-benzo[g]pteridinyl)-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-(8-chloro-7-methyl-2,4-dioxobenzo[g]pteridin-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-(8-chloro-2,4-diketo-7-methyl-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] hydrogen phosphate Formula: C26H30ClN9O15P2 MolecularWeight: 805.968222

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1Cl)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O

Isomeric SMILES

CC1=CC2=C(C=C1Cl)N(C3=NC(=O)NC(=O)C3=N2)C[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

InChI

InChI=1S/C26H30ClN9O15P2/c1-9-2-11-12(3-10(9)27)35(23-17(32-11)24(42)34-26(43)33-23)4-13(37)18(39)14(38)5-48-52(44,45)51-53(46,47)49-6-15-19(40)20(41)25(50-15)36-8-31-16-21(28)29-7-30-22(16)36/h2-3,7-8,13-15,18-20,25,37-41H,4-6H2,1H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t13-,14+,15+,18-,19+,20+,25+/m0/s1