7-((2-Fluorophenyl)methyl)-3,7-dihydro-1,3-dimethyl-8-((2H-tetrazol-5-ylmethyl)thio)-1H-purine-2,6-dione

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Basic information

CAS: 704875-05-8
Standard SMILES: Cn1c(=O)c2c(nc(SCc3nn[nH]n3)n2Cc2ccccc2F)n(C)c1=O
InChIKey: UKXIMEWADWSRQX-UHFFFAOYSA-N
Molecular formula: C16H15FN8O2S
Average molar mass: 402.4 g/mol
Monoisotopic mass: 402.10227109

Names & identifiers

Preferred name: 7-((2-Fluorophenyl)methyl)-3,7-dihydro-1,3-dimethyl-8-((2H-tetrazol-5-ylmethyl)thio)-1H-purine-2,6-dione
IUPAC: 7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-(2H-tetrazol-5-ylmethylsulfanyl)purine-2,6-dione

Names & synonyms

704875-05-87-[(2-Fluorophenyl)methyl]-3,7-dihydro-1,3-dimethyl-8-[(2H-tetrazol-5-ylmethyl)thio]-1H-purine-2,6-dione7-((2-Fluorophenyl)methyl)-3,7-dihydro-1,3-dimethyl-8-((2H-tetrazol-5-ylmethyl)thio)-1H-purine-2,6-dioneRefChem:310032ZINC13616211SMR0000793277-(2-fluorobenzyl)-1,3-dimethyl-8-[(1H-tetrazol-5-ylmethyl)thio]-3,7-dihydro-1H-purine-2,6-dioneCBKinase1_010138CBKinase1_022538MLS000051285MLS002547541CHEMBL1597396

Show more names

DTXSID901111302HMS2311A15MFCD05858228STK667355AKOS001746732ZINC000013616211AB00391306-08BRD-K48356674-001-01-8

Database identifiers

CAS: 704875-05-8
PubChem CID: 1509062
DTXSID: DTXSID901111302
ChEMBL: CHEMBL1597396

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 138 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 5
Heavy atoms: 28
Formal charge: 0
Complexity: 615

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Compound notes

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