8-(1-benzofuran-3-yl)-3,7-dihydropurine-2,6-dione

C13H8N4O3 — CID 115749614

IUPAC8-(1-benzofuran-3-yl)-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(-c3coc4ccccc34)nc2[nH]1
InChIInChI=1S/C13H8N4O3/c18-12-9-11(16-13(19)17-12)15-10(14-9)7-5-20-8-4-2-1-3-6(7)8/h1-5H,(H3,14,15,16,17,18,19)
InChIKeyPWSDLVMLTIAPEY-UHFFFAOYSA-N
MW268.23 g/mol
LogP1.35
Rot. Bonds1

About 8-(1-benzofuran-3-yl)-3,7-dihydropurine-2,6-dione

8-(1-benzofuran-3-yl)-3,7-dihydropurine-2,6-dione (PubChem CID 115749614) has the molecular formula C13H8N4O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is 8-(1-benzofuran-3-yl)-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(1-benzofuran-3-yl)-3,7-dihydropurine-2,6-dione
PubChem CID115749614
Molecular FormulaC13H8N4O3
Molecular Weight268.23 g/mol
Exact Mass268.06
IUPAC Name8-(1-benzofuran-3-yl)-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(-c3coc4ccccc34)nc2[nH]1
InChIInChI=1S/C13H8N4O3/c18-12-9-11(16-13(19)17-12)15-10(14-9)7-5-20-8-4-2-1-3-6(7)8/h1-5H,(H3,14,15,16,17,18,19)
InChIKeyPWSDLVMLTIAPEY-UHFFFAOYSA-N
XLogP1.35
TPSA107.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(1-benzofuran-3-yl)-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-(1-benzofuran-3-yl)-3,7-dihydropurine-2,6-dione (CID 115749614) is 8-(1-benzofuran-3-yl)-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(1-benzofuran-3-yl)-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-(1-benzofuran-3-yl)-3,7-dihydropurine-2,6-dione is O=c1[nH]c(=O)c2[nH]c(-c3coc4ccccc34)nc2[nH]1.
What is the InChIKey of 8-(1-benzofuran-3-yl)-3,7-dihydropurine-2,6-dione?
The InChIKey is PWSDLVMLTIAPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O3/c18-12-9-11(16-13(19)17-12)15-10(14-9)7-5-20-8-4-2-1-3-6(7)8/h1-5H,(H3,14,15,16,17,18,19).
What are the key properties of 8-(1-benzofuran-3-yl)-3,7-dihydropurine-2,6-dione?
8-(1-benzofuran-3-yl)-3,7-dihydropurine-2,6-dione has a molecular weight of 268.23 g/mol, XLogP of 1.35, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-benzofuran-3-yl)-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 115749614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).