[(E)-3-[10-[(2S,3S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2,3,4-tris(oxidanyl)pentyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1H-benzo[g]pteridin-5-yl]prop-2-enylidene]-methyl-(phenylmethyl)azanium

Systemtic Name: [(E)-3-[10-[(2S,3S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2,3,4-tris(oxidanyl)pentyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1H-benzo[g]pteridin-5-yl]prop-2-enylidene]-methyl-(phenylmethyl)azanium Openeye Name: [(E)-3-[10-[(2S,3S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2,3,4-trihydroxy-pentyl]-7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-5-yl]prop-2-enylidene]-benzyl-methyl-ammonium CAS Name: [(E)-3-[10-[(2S,3S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2,3,4-trihydroxypentyl]-7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-5-yl]prop-2-enylidene]-methyl-(phenylmethyl)ammonium IUPAC Name: [(E)-3-[10-[(2S,3S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2,3,4-trihydroxypentyl]-7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-5-yl]prop-2-enylidene]-benzyl-methylazanium Traditional Name: [(E)-3-[10-[(2S,3S,4R)-5-[[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2,3,4-trihydroxy-pentyl]-2,4-diketo-7,8-dimethyl-1H-benzo[g]pteridin-5-yl]prop-2-enylidene]-benzyl-methyl-ammonium Formula: C38H47N10O15P2+ MolecularWeight: 945.785302

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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=CC=[N+](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/C=[N+](C)CC7=CC=CC=C7

InChI

InChI=1S/C38H46N10O15P2/c1-20-12-23-24(13-21(20)2)47(35-29(36(54)44-38(55)43-35)46(23)11-7-10-45(3)14-22-8-5-4-6-9-22)15-25(49)30(51)26(50)16-60-64(56,57)63-65(58,59)61-17-27-31(52)32(53)37(62-27)48-19-42-28-33(39)40-18-41-34(28)48/h4-13,18-19,25-27,30-32,37,49-53H,14-17H2,1-3H3,(H5-,39,40,41,43,44,54,55,56,57,58,59)/p+1/t25-,26+,27+,30-,31+,32+,37+/m0/s1