Basic information
- Standard SMILES
COc1ccc(CNc2ncnc3c2ccn3[C@@H]2C[C@H](CN(CC(C)C)C3CC(CCC(=O)O)C3)[C@H]3OC(C)(C)O[C@H]32)c(OC)c1- InChIKey
GJQNZOZQVHDOCT-LACPXCFRSA-N- Molecular formula
- C35H49N5O6
- Average molar mass
- 635.8 g/mol
- Monoisotopic mass
- 635.3682843
Names & identifiers
- Preferred name
- 3-(3-((((3aR,4R,6R,6aS)-6-(4-((2,4-dimethoxybenzyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)methyl)(isobutyl)amino)cyclobutyl)propanoic acid
- IUPAC
- 3-[3-[[(3aS,4R,6R,6aR)-4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-(2-methylpropyl)amino]cyclobutyl]propanoic acid
Names & synonyms
SCHEMBL9107027GJQNZOZQVHDOCT-LACPXCFRSA-N3-(3-((((3aR,4R,6R,6aS)-6-(4-((2,4-dimethoxybenzyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)methyl)(isobutyl)amino)cyclobutyl)propanoic acid
Database identifiers
- PubChem CID
- 67775383
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 14
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,010
Related reactions
4 records
Compound notes
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