Basic information
- CAS
403731-18-0- Standard SMILES
N#CCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1- InChIKey
XESHLCLROHUHDE-IWCJZZDYSA-N- Molecular formula
- C17H20N6O4
- Average molar mass
- 372.4 g/mol
- Monoisotopic mass
- 372.15460312
Overview
structure in first source
Names & identifiers
- Preferred name
- 2-(6-Cyano-1-hexyn-1-yl)adenosine
- IUPAC
- 7-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hept-6-ynenitrile
Names & synonyms
403731-18-02-(6-cyano-1-hexyn-1-yl)adenosineDTXSID50458916RefChem:845262-CN-AdoDTXCID40409735CHEMBL37707827-(6-Amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-2-yl)hept-6-ynenitrileSCHEMBL5879123XESHLCLROHUHDE-IWCJZZDYSA-NBDBM501485992-(6-Cyanohex-1-yn-1-yl)adenosine
Database identifiers
- CAS
403731-18-0- PubChem CID
- 11210971
- DTXSID
DTXSID50458916- ChEMBL
CHEMBL3770782- Nikkaji
- J2.180.467C
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 163 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 627
Related reactions
4 records
Compound notes
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