9-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,8-dione

C12H9FN4O2 — CID 10199082

IUPAC9-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,8-dione
SMILESO=c1ncc2[nH]c(=O)n(Cc3ccccc3F)c2[nH]1
InChIInChI=1S/C12H9FN4O2/c13-8-4-2-1-3-7(8)6-17-10-9(15-12(17)19)5-14-11(18)16-10/h1-5H,6H2,(H,15,19)(H,14,16,18)
InChIKeyBKOIRUAUCYNNSI-UHFFFAOYSA-N
MW260.23 g/mol
LogP0.60
Rot. Bonds2

About 9-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,8-dione

9-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,8-dione (PubChem CID 10199082) has the molecular formula C12H9FN4O2 and a molecular weight of 260.23 g/mol. Its IUPAC name is 9-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,8-dione.

Molecular Properties

Compound Name9-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,8-dione
PubChem CID10199082
Molecular FormulaC12H9FN4O2
Molecular Weight260.23 g/mol
Exact Mass260.07
IUPAC Name9-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,8-dione
SMILESO=c1ncc2[nH]c(=O)n(Cc3ccccc3F)c2[nH]1
InChIInChI=1S/C12H9FN4O2/c13-8-4-2-1-3-7(8)6-17-10-9(15-12(17)19)5-14-11(18)16-10/h1-5H,6H2,(H,15,19)(H,14,16,18)
InChIKeyBKOIRUAUCYNNSI-UHFFFAOYSA-N
XLogP0.60
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,8-dione?
The IUPAC name of 9-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,8-dione (CID 10199082) is 9-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,8-dione.
What is the SMILES notation for 9-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,8-dione?
The canonical SMILES for 9-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,8-dione is O=c1ncc2[nH]c(=O)n(Cc3ccccc3F)c2[nH]1.
What is the InChIKey of 9-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,8-dione?
The InChIKey is BKOIRUAUCYNNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4O2/c13-8-4-2-1-3-7(8)6-17-10-9(15-12(17)19)5-14-11(18)16-10/h1-5H,6H2,(H,15,19)(H,14,16,18).
What are the key properties of 9-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,8-dione?
9-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,8-dione has a molecular weight of 260.23 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,8-dione is sourced from PubChem (CID 10199082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).