Phleomycin A2

3-[[2-[2-[2-[[2-[[4-[[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[3-[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)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium

Also Known As: Phleomycin A2|KST-1B7636|KST-1B7637|Bleomycinamide, N(sup 1)-(3-(dimethylsulfonio)propyl)-7,8-dihydro-|{3-[({2'-[15-(6-amino-2-{3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl}-5-methylpyrimidin-4-yl)-13-[{[3-{[4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl]oxy}(1h-imidazol-5-yl)methyl]-9-hydroxy-5-(1-hydroxyethyl)-8,10-dimethyl-4,7,12,15-tetraoxo-3,6,11,14-tetraazapentadec-1-yl]-4',5'-dihydro-2,4'-bi-1,3-thiazol-4-yl}carbonyl)amino]propyl}(dimethyl)sulfonium(non-preferred name)|Bleomycinamide, N1-[3-(dimethylsulfonio)propyl]-7,8-dihydro-|3-[[2-[2-[2-[[2-[[4-[[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[3-[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)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium

Molecular Formula	C55H86N17O21S3+
Molecular Weight	1416.5347 g/mol
LogP	-8.4
Topological Polar Surface Area	681.0 Ų
Hydrogen Bond Donors	20
Hydrogen Bond Acceptors	31
Rotatable Bonds	36
Exact Mass	1416.5347
Monoisotopic Mass	1416.5347
Heavy Atoms	96
Complexity	2640.0

Chemical Identifiers

CAS Number	6946-95-8
SMILES	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)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(=CS6)C(=O)NCCC[S+](C)C)O
InChIKey	YIRRGAFSYZCZBP-UHFFFAOYSA-O