3-[[2-[2-[2-[[(2S)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-azanyl-2-[(1S)-3-azanyl-1-[[(2S)-2,3-bis(azanyl)-3-oxidanylidene-propyl]amino]-3-oxidanylidene-propyl]-5-methyl-pyrimidin-4-yl]carbonylamino]-3-(1H-imidazol-5-yl)-3-oxidanyl-propanoyl]amino]-2-methyl-3-oxidanyl-pentanoyl]amino]butanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]carbonylamino]propyl-dimethyl-sulfanium iodide

Systemtic Name: 3-[[2-[2-[2-[[(2S)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-azanyl-2-[(1S)-3-azanyl-1-[[(2S)-2,3-bis(azanyl)-3-oxidanylidene-propyl]amino]-3-oxidanylidene-propyl]-5-methyl-pyrimidin-4-yl]carbonylamino]-3-(1H-imidazol-5-yl)-3-oxidanyl-propanoyl]amino]-2-methyl-3-oxidanyl-pentanoyl]amino]butanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]carbonylamino]propyl-dimethyl-sulfanium iodide Openeye Name: 3-[[2-[2-[2-[[(2S)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-hydroxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]butanoyl]amino]ethyl]thiazol-4-yl]thiazole-4-carbonyl]amino]propyl-dimethyl-sulfonium iodide CAS Name: 3-[[[2-[2-[2-[[(2S)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methyl-4-pyrimidinyl]-oxomethyl]amino]-3-hydroxy-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-hydroxy-2-methyl-1-oxopentyl]amino]-1-oxobutyl]amino]ethyl]-4-thiazolyl]-4-thiazolyl]-oxomethyl]amino]propyl-dimethylsulfonium iodide IUPAC Name: 3-[[2-[2-[2-[[(2S)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-hydroxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]butanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide Traditional Name: 3-[[2-[2-[2-[[(2S)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-keto-propyl]amino]-3-keto-propyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-hydroxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]butanoyl]amino]ethyl]thiazol-4-yl]thiazole-4-carbonyl]amino]propyl-dimethyl-sulfonium iodide Formula: C42H63IN16O9S3 MolecularWeight: 1159.15089

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NCCC1=NC(=CS1)C2=NC(=CS2)C(=O)NCCC[S+](C)C)NC(=O)C(C)C(C(C)NC(=O)C(C(C3=CN=CN3)O)NC(=O)C4=C(C(=NC(=N4)C(CC(=O)N)NCC(C(=O)N)N)N)C)O.[I-]

Isomeric SMILES

CC[C@@H](C(=O)NCCC1=NC(=CS1)C2=NC(=CS2)C(=O)NCCC[S+](C)C)NC(=O)[C@@H](C)[C@@H]([C@@H](C)NC(=O)[C@H]([C@H](C3=CN=CN3)O)NC(=O)C4=C(C(=NC(=N4)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)N)C)O.[I-]

InChI

InChI=1S/C42H62N16O9S3.HI/c1-7-23(38(64)49-11-9-29-53-27(17-68-29)42-55-26(16-69-42)39(65)48-10-8-12-70(5)6)54-37(63)20(3)32(60)21(4)52-41(67)31(33(61)25-15-47-18-51-25)57-40(66)30-19(2)34(45)58-36(56-30)24(13-28(44)59)50-14-22(43)35(46)62;/h15-18,20-24,31-33,50,60-61H,7-14,43H2,1-6H3,(H11-,44,45,46,47,48,49,51,52,54,56,57,58,59,62,63,64,65,66,67);1H/t20-,21+,22-,23-,24-,31-,32-,33-;/m0./s1