[[(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-2,4,6-tris(oxidanylidene)-1H-benzo[g]pteridin-5-ium-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-2,4,6-tris(oxidanylidene)-1H-benzo[g]pteridin-5-ium-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-2,4,6-trioxo-1H-benzo[g]pteridin-5-ium-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-2,4,6-trioxo-1H-benzo[g]pteridin-5-ium-10-yl)-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-2,4,6-trioxo-1H-benzo[g]pteridin-5-ium-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)-2,3,4-trihydroxy-5-(2,4,6-triketo-7,8-dimethyl-1H-benzo[g]pteridin-5-ium-10-yl)pentyl] hydrogen phosphate Formula: C27H34N9O16P2+ MolecularWeight: 802.557082

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)C2=[NH+]C3=C(NC(=O)NC3=O)N(C2=C1)CC(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(=O)C2=[NH+]C3=C(NC(=O)NC3=O)N(C2=C1)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)C

InChI

InChI=1S/C27H33N9O16P2/c1-9-3-11-15(18(39)10(9)2)32-17-24(33-27(44)34-25(17)43)35(11)4-12(37)19(40)13(38)5-49-53(45,46)52-54(47,48)50-6-14-20(41)21(42)26(51-14)36-8-31-16-22(28)29-7-30-23(16)36/h3,7-8,12-14,19-21,26,37-38,40-42H,4-6H2,1-2H3,(H,45,46)(H,47,48)(H2,28,29,30)(H2,33,34,43,44)/p+1/t12-,13+,14+,19-,20+,21+,26+/m0/s1