3-[[2-[2-[2-[[2-[[(2S,3S,4R)-4-[[(2R,3S)-3-[(2S,3S,4R,5S,6R)-3-[(2S,3S,4R,5S,6R)-4-aminocarbonyloxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)-2-[[2-(propylaminomethyl)pyrimidin-4-yl]carbonylamino]propanoyl]amino]-2-methyl-3-oxidanyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-5-yl]carbonylamino]propyl-dimethyl-sulfanium

Systemtic Name: 3-[[2-[2-[2-[[2-[[(2S,3S,4R)-4-[[(2R,3S)-3-[(2S,3S,4R,5S,6R)-3-[(2S,3S,4R,5S,6R)-4-aminocarbonyloxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)-2-[[2-(propylaminomethyl)pyrimidin-4-yl]carbonylamino]propanoyl]amino]-2-methyl-3-oxidanyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-5-yl]carbonylamino]propyl-dimethyl-sulfanium Openeye Name: 3-[[2-[2-[2-[[2-[[(2S,3S,4R)-4-[[(2R,3S)-3-[(2S,3S,4R,5S,6R)-3-[(2S,3S,4R,5S,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-(1H-imidazol-5-yl)-2-[[2-(propylaminomethyl)pyrimidine-4-carbonyl]amino]propanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]thiazol-4-yl]thiazole-5-carbonyl]amino]propyl-dimethyl-sulfonium CAS Name: 3-[[[2-[2-[2-[[2-[[(2S,3S,4R)-4-[[(2R,3S)-3-[[(2S,3S,4R,5S,6R)-3-[[(2S,3S,4R,5S,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3-(1H-imidazol-5-yl)-1-oxo-2-[[oxo-[2-(propylaminomethyl)-4-pyrimidinyl]methyl]amino]propyl]amino]-3-hydroxy-2-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]ethyl]-4-thiazolyl]-5-thiazolyl]-oxomethyl]amino]propyl-dimethylsulfonium IUPAC Name: 3-[[2-[2-[2-[[2-[[(2S,3S,4R)-4-[[(2R,3S)-3-[(2S,3S,4R,5S,6R)-3-[(2S,3S,4R,5S,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)-2-[[2-(propylaminomethyl)pyrimidine-4-carbonyl]amino]propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-5-carbonyl]amino]propyl-dimethylsulfanium Traditional Name: 3-[[2-[2-[2-[[2-[[(2S,3S,4R)-4-[[(2R,3S)-3-[(2S,3S,4R,5S,6R)-3-[(2S,3S,4R,5S,6R)-4-carbamoyloxy-3,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-3-(1H-imidazol-5-yl)-2-[[2-(propylaminomethyl)pyrimidine-4-carbonyl]amino]propanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]thiazol-4-yl]thiazole-5-carbonyl]amino]propyl-dimethyl-sulfonium Formula: C52H78N13O19S3+ MolecularWeight: 1285.44642

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Descriptors Computed from Structure

Canonical SMILES:

CCCNCC1=NC=CC(=N1)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC=C(S6)C(=O)NCCC[S+](C)C)O

Isomeric SMILES

CCCNCC1=NC=CC(=N1)C(=O)N[C@H]([C@@H](C2=CN=CN2)O[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@@H]([C@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC=C(S6)C(=O)NCCC[S+](C)C)O

InChI

InChI=1S/C52H77N13O19S3/c1-7-11-54-18-32-56-13-9-26(62-32)45(75)65-35(41(27-16-55-22-60-27)82-51-43(39(72)37(70)29(19-66)81-51)83-50-40(73)42(84-52(53)79)38(71)30(20-67)80-50)48(78)61-24(3)36(69)23(2)44(74)64-34(25(4)68)47(77)58-14-10-33-63-28(21-85-33)49-59-17-31(86-49)46(76)57-12-8-15-87(5)6/h9,13,16-17,21-25,29-30,34-43,50-51,54,66-73H,7-8,10-12,14-15,18-20H2,1-6H3,(H7-,53,55,57,58,60,61,64,65,74,75,76,77,78,79)/p+1/t23-,24+,25?,29+,30+,34?,35+,36-,37+,38-,39+,40-,41+,42+,43-,50-,51+/m0/s1