Bleomycin A'2-C

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Basic information

CAS: 62960-69-4
Standard SMILES: Cc1c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCc3cnc[nH]3)cs2)cs1)C(C)O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1cnc[nH]1
InChIKey: XONNZOVMPIEEMM-UHFFFAOYSA-N
Molecular formula: C55H79N19O21S2
Average molar mass: 1,406.5 g/mol
Monoisotopic mass: 1,405.51393295

Names & identifiers

Preferred name: Bleomycin A'2-C
IUPAC: [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-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-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
English name: [2-[2-[2-[[6-amino-2-[1-[(2-amino-2-carbamoyl-ethyl)amino]-2-carbamoyl -ethyl]-5-methyl-pyrimidine-4-carbonyl]amino]-2-[[3-hydroxy-4-[[2-hydr oxy-1-[2-[4-[4-[2-(3H-imidazol-4-yl)ethylcarbamoyl]-1,3-thiazol-2-yl]- 1,3-thiazol-2-yl]ethylcarbamoyl]propyl]carbamoyl]pentan-2-yl]carbamoyl ]-1-(3H-imidazol-4-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl ]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate
Molecular formula: C55H79N19O21S2
Molecular weight: 1406.46

Names & synonyms

Bleomycin A'2-C62960-69-4CCRIS 1258N1-(2-(1H-Imidazol-4-yl)ethyl)bleomycinamideBleomycinamide, N1-(2-(1H-imidazol-4-yl)ethyl)-DTXSID001031610Bleomycin A2'-cN1-[2-(1H-Imidazol-4-yl)ethyl]bleomycinamideBleomycinamide, N1-[2-(1H-imidazol-4-yl)ethyl]- (9CI)[2-[2-[2-[[6-amino-2-[1-[(2-amino-2-carbamoyl-ethyl)amino]-2-carbamoyl -ethyl]-5-methyl-pyrimidine-4-carbonyl]amino]-2-[[3-hydroxy-4-[[2-hydr oxy-1-[2-[4-[4-[2-(3H-imidazol-4-yl)ethylcarbamoyl]-1,3-thiazol-2-yl]- 1,3-thiazol-2-yl]ethylcarbamoyl]propyl]carbamoyl]pentan-2-yl]carbamoyl ]-1-(3H-imidazol-4-yl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl ]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate

Database identifiers

CAS

Properties

Computed structural properties

XLogP: -8.4
Topological polar surface area: 712 Å²
Hydrogen bond donors: 21
Hydrogen bond acceptors: 32
Rotatable bonds: 35
Heavy atoms: 97
Formal charge: 0
Complexity: 2,630

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