11,17-Dihydroxy-21-[6-(methylsulfanyl)-9h-purin-9-yl]pregn-4-ene-3,20-dione
Basic information
- CAS
21170-29-6- Standard SMILES
CSc1ncnc2c1ncn2CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C- InChIKey
OEKQHFGELGITAE-UHFFFAOYSA-N- Molecular formula
- C27H34N4O4S
- Average molar mass
- 510.6 g/mol
- Monoisotopic mass
- 510.23007675
Names & identifiers
- Preferred name
- 11,17-Dihydroxy-21-[6-(methylsulfanyl)-9h-purin-9-yl]pregn-4-ene-3,20-dione
- IUPAC
- 11,17-dihydroxy-10,13-dimethyl-17-[2-(6-methylsulfanylpurin-9-yl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Names & synonyms
21170-29-611,17-dihydroxy-21-[6-(methylsulfanyl)-9h-purin-9-yl]pregn-4-ene-3,20-dioneDTXSID20943501
Database identifiers
- CAS
21170-29-6- PubChem CID
- 269398
- DTXSID
DTXSID20943501
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 144 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 977
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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