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]-3-oxidanyl-propanoyl]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]-3-oxidanyl-propanoyl]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]-3-hydroxy-propanoyl]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]-3-hydroxy-1-oxopropyl]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]-3-hydroxypropanoyl]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]-3-hydroxy-propanoyl]amino]ethyl]thiazol-4-yl]thiazole-4-carbonyl]amino]propyl-dimethyl-sulfonium iodide Formula: C41H61IN16O10S3 MolecularWeight: 1161.12371

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)O)C(=O)NC(C)C(C(C)C(=O)NC(CO)C(=O)NCCC3=NC(=CS3)C4=NC(=CS4)C(=O)NCCC[S+](C)C)O.[I-]

Isomeric SMILES

CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](C2=CN=CN2)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H](CO)C(=O)NCCC3=NC(=CS3)C4=NC(=CS4)C(=O)NCCC[S+](C)C)O.[I-]

InChI

InChI=1S/C41H60N16O10S3.HI/c1-18-29(55-35(57-33(18)44)22(11-27(43)59)49-12-21(42)34(45)62)39(66)56-30(32(61)23-13-46-17-50-23)40(67)51-20(3)31(60)19(2)36(63)53-24(14-58)37(64)48-9-7-28-52-26(16-68-28)41-54-25(15-69-41)38(65)47-8-6-10-70(4)5;/h13,15-17,19-22,24,30-32,49,58,60-61H,6-12,14,42H2,1-5H3,(H11-,43,44,45,46,47,48,50,51,53,55,56,57,59,62,63,64,65,66,67);1H/t19-,20+,21-,22-,24-,30-,31-,32-;/m0./s1