8-[(1E,3E)-4-(3-fluorophenyl)buta-1,3-dienyl]-1,3,7-trimethylpurine-2,6-dione

C18H17FN4O2 — CID 44579961

IUPAC8-[(1E,3E)-4-(3-fluorophenyl)buta-1,3-dienyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(/C=C/C=C/c3cccc(F)c3)n2C)n(C)c1=O
InChIInChI=1S/C18H17FN4O2/c1-21-14(10-5-4-7-12-8-6-9-13(19)11-12)20-16-15(21)17(24)23(3)18(25)22(16)2/h4-11H,1-3H3/b7-4+,10-5+
InChIKeyPAJAMQUTBUEFEH-HOZCHFDZSA-N
MW340.36 g/mol
LogP1.84
Rot. Bonds3

About 8-[(1E,3E)-4-(3-fluorophenyl)buta-1,3-dienyl]-1,3,7-trimethylpurine-2,6-dione

8-[(1E,3E)-4-(3-fluorophenyl)buta-1,3-dienyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 44579961) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is 8-[(1E,3E)-4-(3-fluorophenyl)buta-1,3-dienyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(1E,3E)-4-(3-fluorophenyl)buta-1,3-dienyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID44579961
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name8-[(1E,3E)-4-(3-fluorophenyl)buta-1,3-dienyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(/C=C/C=C/c3cccc(F)c3)n2C)n(C)c1=O
InChIInChI=1S/C18H17FN4O2/c1-21-14(10-5-4-7-12-8-6-9-13(19)11-12)20-16-15(21)17(24)23(3)18(25)22(16)2/h4-11H,1-3H3/b7-4+,10-5+
InChIKeyPAJAMQUTBUEFEH-HOZCHFDZSA-N
XLogP1.84
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(1E,3E)-4-(3-fluorophenyl)buta-1,3-dienyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[(1E,3E)-4-(3-fluorophenyl)buta-1,3-dienyl]-1,3,7-trimethylpurine-2,6-dione (CID 44579961) is 8-[(1E,3E)-4-(3-fluorophenyl)buta-1,3-dienyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(1E,3E)-4-(3-fluorophenyl)buta-1,3-dienyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[(1E,3E)-4-(3-fluorophenyl)buta-1,3-dienyl]-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(/C=C/C=C/c3cccc(F)c3)n2C)n(C)c1=O.
What is the InChIKey of 8-[(1E,3E)-4-(3-fluorophenyl)buta-1,3-dienyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is PAJAMQUTBUEFEH-HOZCHFDZSA-N. The full InChI is InChI=1S/C18H17FN4O2/c1-21-14(10-5-4-7-12-8-6-9-13(19)11-12)20-16-15(21)17(24)23(3)18(25)22(16)2/h4-11H,1-3H3/b7-4+,10-5+.
What are the key properties of 8-[(1E,3E)-4-(3-fluorophenyl)buta-1,3-dienyl]-1,3,7-trimethylpurine-2,6-dione?
8-[(1E,3E)-4-(3-fluorophenyl)buta-1,3-dienyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 340.36 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1E,3E)-4-(3-fluorophenyl)buta-1,3-dienyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 44579961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).