Basic information
- CAS
70476-14-1- Standard SMILES
Cc1c(N)nc(C(CC(N)=O)NCC(NS(=O)(=O)Cc2ccccc2)C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2scnc2C(=O)NCCC[S+](C)C)cs1)C(C)O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1cnc[nH]1- InChIKey
SGQGBWNXKDNXKL-UHFFFAOYSA-O- Molecular formula
- C62H90N17O23S4+
- Average molar mass
- 1,569.7 g/mol
- Monoisotopic mass
- 1,568.5278319
Names & identifiers
- Preferred name
- Benzylsulfonamido-bleomycin A2
- IUPAC
- 3-[[5-[2-[2-[[2-[[4-[[2-[[6-amino-2-[3-amino-1-[[3-amino-2-(benzylsulfonylamino)-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]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium
Names & synonyms
Benzylsulfonamido-bleomycin A270476-14-1N1-(3-(Dimethylsulfonio)propyl)-N38-((phenylmethyl)sulfonyl)bleomycinamideBleomycinamide, N1-(3-(dimethylsulfonio)propyl)-N38-((phenylmethyl)sulfonyl)-
Database identifiers
- CAS
70476-14-1- PubChem CID
- 153255
Properties
Computed structural properties
- XLogP
- -5.9
- Topological polar surface area
- 713 Ų
- Hydrogen bond donors
- 20
- Hydrogen bond acceptors
- 33
- Rotatable bonds
- 40
- Heavy atoms
- 106
- Formal charge
- 1
- Complexity
- 3,000
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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