[[(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-[(E)-3-[methyl-[(2R)-1-phenylpropan-2-yl]amino]prop-1-enyl]-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-[(E)-3-[methyl-[(2R)-1-phenylpropan-2-yl]amino]prop-1-enyl]-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)-5-[7,8-dimethyl-5-[(E)-3-[methyl-[(1R)-1-methyl-2-phenyl-ethyl]amino]prop-1-enyl]-2,4-dioxo-1H-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-[7,8-dimethyl-5-[(E)-3-[methyl-[(2R)-1-phenylpropan-2-yl]amino]prop-1-enyl]-2,4-dioxo-1H-benzo[g]pteridin-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-5-[(E)-3-[methyl-[(2R)-1-phenylpropan-2-yl]amino]prop-1-enyl]-2,4-dioxo-1H-benzo[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-[2,4-diketo-7,8-dimethyl-5-[(E)-3-[methyl-[(1R)-1-methyl-2-phenyl-ethyl]amino]prop-1-enyl]-1H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxy-pentyl] hydrogen phosphate Formula: C40H52N10O15P2 MolecularWeight: 974.846402

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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=CCN(C)C(C)CC7=CC=CC=C7

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=C/CN(C)[C@H](C)CC7=CC=CC=C7

InChI

InChI=1S/C40H52N10O15P2/c1-21-13-25-26(14-22(21)2)49(37-31(38(56)46-40(57)45-37)48(25)12-8-11-47(4)23(3)15-24-9-6-5-7-10-24)16-27(51)32(53)28(52)17-62-66(58,59)65-67(60,61)63-18-29-33(54)34(55)39(64-29)50-20-44-30-35(41)42-19-43-36(30)50/h5-10,12-14,19-20,23,27-29,32-34,39,51-55H,11,15-18H2,1-4H3,(H,58,59)(H,60,61)(H2,41,42,43)(H2,45,46,56,57)/b12-8+/t23-,27+,28-,29-,32+,33-,34-,39-/m1/s1