(N1-(3-(Dimethylsulfonio)propyl)bleomycinamidato)iron(2+)
Basic information
- CAS
71801-37-1- 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)NCCC[S+](C)C)cs2)cs1)C(C)O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(=N)[O-])C1O)c1cnc[nH]1.[Fe+2]- InChIKey
DPVQJKBGEWKYSQ-UHFFFAOYSA-L- Molecular formula
- C55H81FeN17O21S3
- Average molar mass
- 1,468.4 g/mol
- Monoisotopic mass
- 1,467.430442
Names & identifiers
- Preferred name
- (N1-(3-(Dimethylsulfonio)propyl)bleomycinamidato)iron(2+)
- IUPAC
- 3-[4-amino-6-[[1-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(C-oxidocarbonimidoyl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[5-[[1-[2-[4-[4-(3-dimethylsulfoniopropylcarbamoyl)-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-oxopropan-2-yl]carbamoyl]-5-methylpyrimidin-2-yl]-3-[(2-amino-3-imino-3-oxidopropyl)amino]propanimidate;iron(2+)
Names & synonyms
71801-37-1Iron(2+), (N1-(3-(dimethylsulfonio)propyl)bleomycinamidato)-(N1-(3-(Dimethylsulfonio)propyl)bleomycinamidato)iron(2+)
Database identifiers
- CAS
71801-37-1- PubChem CID
- 124116
Properties
Computed structural properties
- Topological polar surface area
- 696 Ų
- Hydrogen bond donors
- 20
- Hydrogen bond acceptors
- 34
- Rotatable bonds
- 36
- Heavy atoms
- 97
- Formal charge
- 0
- Complexity
- 2,580
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Compound notes
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