Basic information
- Standard SMILES
CC[C@H](Nc1nc(NCc2ccccn2)c2ncn(C(C)C)c2n1)C(O)C(C)(C)C- InChIKey
PGZQBZCWIHOLGU-ATNAJCNCSA-N- Molecular formula
- C22H33N7O
- Average molar mass
- 411.5 g/mol
- Monoisotopic mass
- 411.2746587
Names & identifiers
- Preferred name
- (3RS,4S)-4-{9-Isopropyl-6-[(pyridin-2-ylmethyl)-amino]-9H-purin-2-ylamino}-2,2-dimethyl-hexan-3-ol
- IUPAC
- (4S)-2,2-dimethyl-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol
Names & synonyms
CHEMBL1922207SCHEMBL1381128PGZQBZCWIHOLGU-ATNAJCNCSA-NBDBM50358233(3RS,4S)-4-{9-Isopropyl-6-[(pyridin-2-ylmethyl)-amino]-9H-purin-2-ylamino}-2,2-dimethyl-hexan-3-ol
Database identifiers
- PubChem CID
- 10001665
- ChEMBL
CHEMBL1922207
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 526
Related reactions
1 records
Compound notes
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