[9-[5-[[3-[1-[3-[4-azanyl-2-oxidanylidene-1-[5-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]-4-prop-2-enoxy-oxolan-2-yl]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]-4-nitro-phenyl]methylcarbamoyl]-2-carboxy-phenyl]-6-(ethylamino)-2,7-dimethyl-xanthen-3-ylidene]-ethyl-azanium

Systemtic Name: [9-[5-[[3-[1-[3-[4-azanyl-2-oxidanylidene-1-[5-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]-4-prop-2-enoxy-oxolan-2-yl]pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]-4-nitro-phenyl]methylcarbamoyl]-2-carboxy-phenyl]-6-(ethylamino)-2,7-dimethyl-xanthen-3-ylidene]-ethyl-azanium Openeye Name: [9-[5-[[3-[1-[3-[1-[4-allyloxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-2-yl]-4-amino-2-oxo-pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]-4-nitro-phenyl]methylcarbamoyl]-2-carboxy-phenyl]-6-(ethylamino)-2,7-dimethyl-xanthen-3-ylidene]-ethyl-ammonium CAS Name: [9-[5-[[[3-[1-[[3-[4-amino-1-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxy-2-oxolanyl]-2-oxo-5-pyrimidinyl]prop-2-ynylamino]-oxomethoxy]ethyl]-4-nitrophenyl]methylamino]-oxomethyl]-2-carboxyphenyl]-6-(ethylamino)-2,7-dimethyl-3-xanthenylidene]-ethylammonium IUPAC Name: [9-[5-[[3-[1-[3-[4-amino-1-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]-4-nitrophenyl]methylcarbamoyl]-2-carboxyphenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium Traditional Name: [9-[5-[[3-[1-[3-[1-[4-allyloxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-2-yl]-4-amino-2-keto-pyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]-4-nitro-benzyl]carbamoyl]-2-carboxy-phenyl]-6-(ethylamino)-2,7-dimethyl-xanthen-3-ylidene]-ethyl-ammonium Formula: C52H58N8O21P3+ MolecularWeight: 1223.979203

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Descriptors Computed from Structure

Canonical SMILES:

CCNC1=C(C=C2C(=C1)OC3=CC(=[NH+]CC)C(=CC3=C2C4=C(C=CC(=C4)C(=O)NCC5=CC(=C(C=C5)[N+](=O)[O-])C(C)OC(=O)NCC#CC6=CN(C(=O)N=C6N)C7CC(C(O7)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OCC=C)C(=O)O)C)C

Isomeric SMILES

CCNC1=C(C=C2C(=C1)OC3=CC(=[NH+]CC)C(=CC3=C2C4=C(C=CC(=C4)C(=O)NCC5=CC(=C(C=C5)[N+](=O)[O-])C(C)OC(=O)NCC#CC6=CN(C(=O)N=C6N)C7CC(C(O7)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OCC=C)C(=O)O)C)C

InChI

InChI=1S/C52H57N8O21P3/c1-7-17-75-44-24-46(79-45(44)27-76-83(71,72)81-84(73,74)80-82(68,69)70)59-26-33(48(53)58-51(59)64)11-10-16-56-52(65)77-30(6)35-20-31(12-15-41(35)60(66)67)25-57-49(61)32-13-14-34(50(62)63)36(21-32)47-37-18-28(4)39(54-8-2)22-42(37)78-43-23-40(55-9-3)29(5)19-38(43)47/h7,12-15,18-23,26,30,44-46,54H,1,8-9,16-17,24-25,27H2,2-6H3,(H,56,65)(H,57,61)(H,62,63)(H,71,72)(H,73,74)(H2,53,58,64)(H2,68,69,70)/p+1