1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(4-fluorophenyl)ethenyl)-, (E)-

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Basic information

CAS: 155271-76-4
Standard SMILES: CCn1c(=O)c2[nH]c(/C=C/c3ccc(F)cc3)nc2n(CC)c1=O
InChIKey: YYJYFYJTMNCLGX-JXMROGBWSA-N
Molecular formula: C17H17FN4O2
Average molar mass: 328.34 g/mol
Monoisotopic mass: 328.13355396

Names & identifiers

Preferred name: 1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(4-fluorophenyl)ethenyl)-, (E)-
IUPAC: 1,3-diethyl-8-[(E)-2-(4-fluorophenyl)ethenyl]-7H-purine-2,6-dione

Names & synonyms

1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(4-fluorophenyl)ethenyl)-, (E)-155271-76-4RefChem:1058317(E)-1,3-Diethyl-8-(4-fluorostyryl)xanthine(E)-1,3-Diethyl-8-(2-(4-fluorophenyl)ethenyl)-3,7-dihydro-1H-purine-2,6-dioneSCHEMBL7305751YYJYFYJTMNCLGX-JXMROGBWSA-N

Database identifiers

CAS: 155271-76-4
PubChem CID: 6448922
Nikkaji: J2.888.331E

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 69.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 24
Formal charge: 0
Complexity: 519

Related reactions

3 records

New reaction record

HRID 375355As productuspto-grants-1996_01

HRID 1077515As productuspto-grants-1996_08

HRID 1081830As productuspto-grants-1996_12

Compound notes

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