[[(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-5-[(1R)-3-[3-[3-(methylamino)propylamino]propylamino]-1-oxidanyl-propyl]-2,4-bis(oxidanylidene)-1H-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-[7,8-dimethyl-5-[(1R)-3-[3-[3-(methylamino)propylamino]propylamino]-1-oxidanyl-propyl]-2,4-bis(oxidanylidene)-1H-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)-2,3,4-trihydroxy-5-[5-[(1R)-1-hydroxy-3-[3-[3-(methylamino)propylamino]propylamino]propyl]-7,8-dimethyl-2,4-dioxo-1H-benzo[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-[5-[(1R)-1-hydroxy-3-[3-[3-(methylamino)propylamino]propylamino]propyl]-7,8-dimethyl-2,4-dioxo-1H-benzo[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-[5-[(1R)-1-hydroxy-3-[3-[3-(methylamino)propylamino]propylamino]propyl]-7,8-dimethyl-2,4-dioxo-1H-benzo[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)-2,3,4-trihydroxy-5-[5-[(1R)-1-hydroxy-3-[3-[3-(methylamino)propylamino]propylamino]propyl]-2,4-diketo-7,8-dimethyl-1H-benzo[g]pteridin-10-yl]pentyl] hydrogen phosphate Formula: C37H58N12O16P2 MolecularWeight: 988.874742

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1C)N(C3=C(N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O)NC(=O)NC3=O)C(CCNCCCNCCCNC)O

Isomeric SMILES

CC1=CC2=C(C=C1C)N(C3=C(N2C[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)NC(=O)NC3=O)[C@@H](CCNCCCNCCCNC)O

InChI

InChI=1S/C37H58N12O16P2/c1-19-12-21-22(13-20(19)2)49(26(52)6-11-41-10-5-9-40-8-4-7-39-3)28-34(45-37(57)46-35(28)56)47(21)14-23(50)29(53)24(51)15-62-66(58,59)65-67(60,61)63-16-25-30(54)31(55)36(64-25)48-18-44-27-32(38)42-17-43-33(27)48/h12-13,17-18,23-26,29-31,36,39-41,50-55H,4-11,14-16H2,1-3H3,(H,58,59)(H,60,61)(H2,38,42,43)(H2,45,46,56,57)/t23-,24+,25+,26+,29-,30+,31+,36+/m0/s1