Bleomycin A1

[2-[2-[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[3-hydroxy-5-[[3-hydroxy-1-[2-[4-[4-(3-methylsulfinylpropylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-1-oxobutan-2-yl]amino]-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate

Also Known As: Bleomycin A1|N1-(3-(Methylsulfinyl)propyl)bleomycinamide|Bleomycinamide, N(sup 1)-(3-(methylsulfinyl)propyl)-|2-({2-[2-{[(6-amino-2-{3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl}-5-methylpyrimidin-4-yl)carbonyl]amino}-3-({3-hydroxy-5-[(3-hydroxy-1-{[2-(4-{[3-(methylsulfinyl)propyl]carbamoyl}-2,4'-bi-1,3-thiazol-2'-yl)ethyl]amino}-1-oxobutan-2-yl)amino]-4-methyl-5-oxopentan-2-yl}amino)-1-(1h-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-3-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-4-yl carbamate(non-preferred name)|[2-[2-[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[3-hydroxy-5-[[3-hydroxy-1-[2-[4-[4-(3-methylsulfinylpropylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-1-oxobutan-2-yl]amino]-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate

Molecular Formula	C54H81N17O22S3
Molecular Weight	1415.4905 g/mol
LogP	-8.2
Topological Polar Surface Area	644.14 Ų
Hydrogen Bond Donors	20
Hydrogen Bond Acceptors	32
Rotatable Bonds	35
Exact Mass	1415.4905
Heavy Atoms	96
Complexity	3334.9

Chemical Identifiers

CAS Number	58995-26-9
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)NCCCS(=O)C)O