(2Z)-2-[(E)-3-[1-[3-[1-[3-[3-[4-azanyl-2-oxidanylidene-1-[(2R,4S,5R)-4-oxidanyl-5-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-5-yl]prop-2-ynylamino]-3-oxidanylidene-propyl]-2,5-bis(oxidanylidene)pyrrolidin-3-yl]sulfanylpropyl]-3,3-dimethyl-5-sulfo-indol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethyl-indole-5-sulfonic acid

Systemtic Name: (2Z)-2-[(E)-3-[1-[3-[1-[3-[3-[4-azanyl-2-oxidanylidene-1-[(2R,4S,5R)-4-oxidanyl-5-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-5-yl]prop-2-ynylamino]-3-oxidanylidene-propyl]-2,5-bis(oxidanylidene)pyrrolidin-3-yl]sulfanylpropyl]-3,3-dimethyl-5-sulfo-indol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethyl-indole-5-sulfonic acid Openeye Name: (2Z)-2-[(E)-3-[1-[3-[1-[3-[3-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-2-yl]-2-oxo-pyrimidin-5-yl]prop-2-ynylamino]-3-oxo-propyl]-2,5-dioxo-pyrrolidin-3-yl]sulfanylpropyl]-3,3-dimethyl-5-sulfo-indol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethyl-indoline-5-sulfonic acid CAS Name: (2Z)-2-[(E)-3-[1-[3-[[1-[3-[3-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-oxolanyl]-2-oxo-5-pyrimidinyl]prop-2-ynylamino]-3-oxopropyl]-2,5-dioxo-3-pyrrolidinyl]thio]propyl]-3,3-dimethyl-5-sulfo-2-indol-1-iumyl]prop-2-enylidene]-1-ethyl-3,3-dimethyl-5-indolesulfonic acid IUPAC Name: (2Z)-2-[(E)-3-[1-[3-[1-[3-[3-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid Traditional Name: (2Z)-2-[(E)-3-[1-[3-[[1-[3-[3-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-2-yl]-2-keto-pyrimidin-5-yl]prop-2-ynylamino]-3-keto-propyl]-2,5-diketo-pyrrolidin-3-yl]thio]propyl]-3,3-dimethyl-5-sulfo-indol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethyl-indoline-5-sulfonic acid Formula: C47H59N7O22P3S3+ MolecularWeight: 1263.121343

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(C=C(C=C2)S(=O)(=O)O)C(C1=CC=CC3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCSC5CC(=O)N(C5=O)CCC(=O)NCC#CC6=CN(C(=O)N=C6N)C7CC(C(O7)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)(C)C

Isomeric SMILES

CCN\1C2=C(C=C(C=C2)S(=O)(=O)O)C(/C1=C/C=C/C3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCSC5CC(=O)N(C5=O)CCC(=O)NCC#CC6=CN(C(=O)N=C6N)[C@H]7C[C@@H]([C@H](O7)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)(C)C

InChI

InChI=1S/C47H58N7O22P3S3/c1-6-51-33-15-13-29(81(67,68)69)22-31(33)46(2,3)38(51)11-7-12-39-47(4,5)32-23-30(82(70,71)72)14-16-34(32)52(39)19-9-21-80-37-25-41(57)53(44(37)58)20-17-40(56)49-18-8-10-28-26-54(45(59)50-43(28)48)42-24-35(55)36(74-42)27-73-78(63,64)76-79(65,66)75-77(60,61)62/h7,11-16,22-23,26,35-37,42,55H,6,9,17-21,24-25,27H2,1-5H3,(H8-,48,49,50,56,59,60,61,62,63,64,65,66,67,68,69,70,71,72)/p+1/t35-,36+,37?,42+/m0/s1