Basic information
- CAS
61287-31-8- 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)NCCCCN(CCCCN=C(N)N)C(=N)N)cs2)cs1)C(C)O)C(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1cnc[nH]1.Cl- InChIKey
QFIGACVSDDJISY-AXICBEQGSA-N- Molecular formula
- C60H96ClN23O21S2
- Average molar mass
- 1,575.1 g/mol
- Monoisotopic mass
- 1,573.6281072
Names & identifiers
- Preferred name
- Bleomycin B4 hydrochloride
- IUPAC
- [(2R,3S,4S,5R,6R)-2-[(2R,3S,4R,5S,6S)-2-[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[5-[[1-[2-[4-[4-[4-[carbamimidoyl-[4-(diaminomethylideneamino)butyl]amino]butylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-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;hydrochloride
Names & synonyms
Bleomycin B4 hydrochloride61287-31-8RefChem:1080043Bleomycin B4 HClBleomycinamide, N(sup 1)-(4-((aminoiminomethyl)(4-((aminoiminomethyl)amino)butyl)amino)butyl)-, hydrochloride
Database identifiers
- CAS
61287-31-8- PubChem CID
- 43596
Properties
Computed structural properties
- Topological polar surface area
- 801 Ų
- Hydrogen bond donors
- 25
- Hydrogen bond acceptors
- 33
- Rotatable bonds
- 43
- Heavy atoms
- 107
- Formal charge
- 0
- Complexity
- 2,920
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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