Thiocyanic acid, 1H-purin-6-yl ester
Basic information
- CAS
19447-73-5- Standard SMILES
N#CSc1ncnc2nc[nH]c12- InChIKey
GBTKKUANKIRQOM-UHFFFAOYSA-N- Molecular formula
- C6H3N5S
- Average molar mass
- 177.19 g/mol
- Monoisotopic mass
- 177.01091629
Names & identifiers
- Preferred name
- Thiocyanic acid, 1H-purin-6-yl ester
- IUPAC
- 7H-purin-6-yl thiocyanate
Names & synonyms
Thiocyanic acid, 1H-purin-6-yl ester19447-73-56-ThiocyanatopurineKXA182VHR5NSC-58385NSC 58385Thiocyanic acid, 9H-purin-6-yl ester7H-purin-6-yl thiocyanateThiocyanic acid, 1H-purin-6-yl ester (9CI)UNII-KXA182VHR5SCHEMBL2888365SCHEMBL2888366
Show more names
PURINE, 6-THIOCYANATO-DTXSID70173078NSC58385THIOCYANIC ACID, PURIN-6-YL ESTER
Database identifiers
- CAS
19447-73-5- PubChem CID
- 96185
- DTXSID
DTXSID70173078- UNII
- KXA182VHR5
- Nikkaji
- J641.948H
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 211
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Related reactions
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Compound notes
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