Basic information
- Standard SMILES
C[C@H](CNC(=O)OC(C)(C)C)Nc1nc(SCc2cccc(Cl)c2F)nc2[nH]c(=O)cnc12- InChIKey
AZZWMFNTBVCSNR-LLVKDONJSA-N- Molecular formula
- C21H24ClFN6O3S
- Average molar mass
- 495 g/mol
Names & identifiers
- Preferred name
- [(2r)-2-[[2-[[(3-Chloro-2-fluorophenyl)methyl]thio]-7,8-dihydro-7-oxo-4-pteridinyl]amino]propyl]-carbamic acid, 1,1-dimethylethyl ester
- IUPAC
- tert-butyl N-[(2R)-2-[[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-7-oxo-8H-pteridin-4-yl]amino]propyl]carbamate
Names & synonyms
AZZWMFNTBVCSNR-LLVKDONJSA-N[(2r)-2-[[2-[[(3-chloro-2-fluorophenyl)methyl]thio]-7,8-dihydro-7-oxo-4-pteridinyl]amino]propyl]-carbamic acid, 1,1-dimethylethyl ester
Database identifiers
- PubChem CID
- 91168650
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 143 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 9
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 727
Related reactions
2 records
Compound notes
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