Basic information
- CAS
867054-13-5- Standard SMILES
C#CCn1cnc2c(N)nc(C#C[C@]3(O)CCC[C@@H](C)C3)nc21- InChIKey
VEJLEEFUXFQSHP-SJKOYZFVSA-N- Molecular formula
- C17H19N5O
- Average molar mass
- 309.4 g/mol
- Monoisotopic mass
- 309.15896025
Names & identifiers
- Preferred name
- Atl-444
- IUPAC
- trans-(1S,3R)-1-[2-(6-amino-9-prop-2-ynylpurin-2-yl)ethynyl]-3-methylcyclohexan-1-ol
Names & synonyms
ATL-444Y29E2DV2VU867054-13-52-(2-(1(S)-Hydroxy-3(R)-methylcyclohexyl)ethynyl)-9-propargyladenine(1S,3R)-1-(2-(6-Amino-9-(2-propyn-1-yl)-9H-purin-2-yl)ethynyl)-3-methylcyclohexanolCyclohexanol, 1-((6-amino-9-(2-propynyl)-9H-purin-2-yl)ethynyl)-3-methyl-, (1S,3R)-Cyclohexanol, 1-(2-(6-amino-9-(2-propyn-1-yl)-9H-purin-2-yl)ethynyl)-3-methyl-, (1S,3R)-RefChem:115432UNII-Y29E2DV2VUorb2802300SCHEMBL3954122DTXSID301030411
Show more names
T201669Q4654697
Database identifiers
- CAS
867054-13-5- PubChem CID
- 11616539
- DTXSID
DTXSID301030411- UNII
- Y29E2DV2VU
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 89.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 557
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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