[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-[7-methyl-2,4-bis(oxidanylidene)-8-(sulfanylmethyl)-1,5-dihydrobenzo[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-[7-methyl-2,4-bis(oxidanylidene)-8-(sulfanylmethyl)-1,5-dihydrobenzo[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)-2,3,4-trihydroxy-5-[7-methyl-2,4-dioxo-8-(sulfanylmethyl)-1,5-dihydrobenzo[g]pteridin-10-yl]pentyl] hydrogen phosphate CAS Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[8-(mercaptomethyl)-7-methyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-10-yl]pentyl] hydrogen phosphate IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-2,3,4-trihydroxy-5-[7-methyl-2,4-dioxo-8-(sulfanylmethyl)-1,5-dihydrobenzo[g]pteridin-10-yl]pentyl] 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-8-(mercaptomethyl)-7-methyl-1,5-dihydrobenzo[g]pteridin-10-yl]-2,3,4-trihydroxy-pentyl] hydrogen phosphate Formula: C27H35N9O15P2S MolecularWeight: 819.630622

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1CS)N(C3=C(N2)C(=O)NC(=O)N3)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=C1CS)N(C3=C(N2)C(=O)NC(=O)N3)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/C27H35N9O15P2S/c1-10-2-12-13(3-11(10)7-54)35(24-18(32-12)25(42)34-27(43)33-24)4-14(37)19(39)15(38)5-48-52(44,45)51-53(46,47)49-6-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h2-3,8-9,14-16,19-21,26,32,37-41,54H,4-7H2,1H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1