[9-[4-[[11-[[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-11-oxidanylidene-undecyl]carbamoyl]-2-carboxy-phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium

Systemtic Name: [9-[4-[[11-[[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-11-oxidanylidene-undecyl]carbamoyl]-2-carboxy-phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium Openeye Name: [9-[4-[[11-[[5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-11-oxo-undecyl]carbamoyl]-2-carboxy-phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-ammonium CAS Name: [9-[4-[[[11-[[5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-11-oxoundecyl]amino]-oxomethyl]-2-carboxyphenyl]-6-(dimethylamino)-3-xanthenylidene]-dimethylammonium IUPAC Name: [9-[4-[[11-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium Traditional Name: [9-[4-[[11-[(5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl)methoxy-hydroxy-phosphoryl]oxy-11-keto-undecyl]carbamoyl]-2-carboxy-phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-ammonium Formula: C46H56N8O12P+ MolecularWeight: 943.957001

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C=C4)C(=O)NCCCCCCCCCCC(=O)OP(=O)(O)OCC5C(C(C(O5)N6C=NC7=C6N=CN=C7N)O)O)C(=O)O

Isomeric SMILES

CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C=C4)C(=O)NCCCCCCCCCCC(=O)OP(=O)(O)OCC5C(C(C(O5)N6C=NC7=C6N=CN=C7N)O)O)C(=O)O

InChI

InChI=1S/C46H55N8O12P/c1-52(2)28-15-18-31-34(22-28)64-35-23-29(53(3)4)16-19-32(35)38(31)30-17-14-27(21-33(30)46(59)60)44(58)48-20-12-10-8-6-5-7-9-11-13-37(55)66-67(61,62)63-24-36-40(56)41(57)45(65-36)54-26-51-39-42(47)49-25-50-43(39)54/h14-19,21-23,25-26,36,40-41,45,56-57H,5-13,20,24H2,1-4H3,(H4-,47,48,49,50,58,59,60,61,62)/p+1