8-(furan-2-yl)-1,3-dimethyl-7H-purine-2,6-dione

C11H10N4O3 — CID 2816272

IUPAC8-(furan-2-yl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(-c3ccco3)nc2n(C)c1=O
InChIInChI=1S/C11H10N4O3/c1-14-9-7(10(16)15(2)11(14)17)12-8(13-9)6-4-3-5-18-6/h3-5H,1-2H3,(H,12,13)
InChIKeyLQKQPUSYFFEBGL-UHFFFAOYSA-N
MW246.23 g/mol
LogP0.22
Rot. Bonds1

About 8-(furan-2-yl)-1,3-dimethyl-7H-purine-2,6-dione

8-(furan-2-yl)-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 2816272) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is 8-(furan-2-yl)-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(furan-2-yl)-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID2816272
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name8-(furan-2-yl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(-c3ccco3)nc2n(C)c1=O
InChIInChI=1S/C11H10N4O3/c1-14-9-7(10(16)15(2)11(14)17)12-8(13-9)6-4-3-5-18-6/h3-5H,1-2H3,(H,12,13)
InChIKeyLQKQPUSYFFEBGL-UHFFFAOYSA-N
XLogP0.22
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(furan-2-yl)-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-(furan-2-yl)-1,3-dimethyl-7H-purine-2,6-dione (CID 2816272) is 8-(furan-2-yl)-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(furan-2-yl)-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(furan-2-yl)-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(-c3ccco3)nc2n(C)c1=O.
What is the InChIKey of 8-(furan-2-yl)-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is LQKQPUSYFFEBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c1-14-9-7(10(16)15(2)11(14)17)12-8(13-9)6-4-3-5-18-6/h3-5H,1-2H3,(H,12,13).
What are the key properties of 8-(furan-2-yl)-1,3-dimethyl-7H-purine-2,6-dione?
8-(furan-2-yl)-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 246.23 g/mol, XLogP of 0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(furan-2-yl)-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 2816272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).