7-(5-oxohexan-3-yl)-8,9-dihydro-1H-purin-6-one

C11H16N4O2 — CID 163109051

IUPAC7-(5-oxohexan-3-yl)-8,9-dihydro-1H-purin-6-one
SMILESCCC(CC(C)=O)N1CNc2nc[nH]c(=O)c21
InChIInChI=1S/C11H16N4O2/c1-3-8(4-7(2)16)15-6-14-10-9(15)11(17)13-5-12-10/h5,8H,3-4,6H2,1-2H3,(H2,12,13,14,17)
InChIKeyGNUGOANZFCPPSY-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.72
Rot. Bonds4

About 7-(5-oxohexan-3-yl)-8,9-dihydro-1H-purin-6-one

7-(5-oxohexan-3-yl)-8,9-dihydro-1H-purin-6-one (PubChem CID 163109051) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 7-(5-oxohexan-3-yl)-8,9-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name7-(5-oxohexan-3-yl)-8,9-dihydro-1H-purin-6-one
PubChem CID163109051
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name7-(5-oxohexan-3-yl)-8,9-dihydro-1H-purin-6-one
SMILESCCC(CC(C)=O)N1CNc2nc[nH]c(=O)c21
InChIInChI=1S/C11H16N4O2/c1-3-8(4-7(2)16)15-6-14-10-9(15)11(17)13-5-12-10/h5,8H,3-4,6H2,1-2H3,(H2,12,13,14,17)
InChIKeyGNUGOANZFCPPSY-UHFFFAOYSA-N
XLogP0.72
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(5-oxohexan-3-yl)-8,9-dihydro-1H-purin-6-one?
The IUPAC name of 7-(5-oxohexan-3-yl)-8,9-dihydro-1H-purin-6-one (CID 163109051) is 7-(5-oxohexan-3-yl)-8,9-dihydro-1H-purin-6-one.
What is the SMILES notation for 7-(5-oxohexan-3-yl)-8,9-dihydro-1H-purin-6-one?
The canonical SMILES for 7-(5-oxohexan-3-yl)-8,9-dihydro-1H-purin-6-one is CCC(CC(C)=O)N1CNc2nc[nH]c(=O)c21.
What is the InChIKey of 7-(5-oxohexan-3-yl)-8,9-dihydro-1H-purin-6-one?
The InChIKey is GNUGOANZFCPPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-3-8(4-7(2)16)15-6-14-10-9(15)11(17)13-5-12-10/h5,8H,3-4,6H2,1-2H3,(H2,12,13,14,17).
What are the key properties of 7-(5-oxohexan-3-yl)-8,9-dihydro-1H-purin-6-one?
7-(5-oxohexan-3-yl)-8,9-dihydro-1H-purin-6-one has a molecular weight of 236.27 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-oxohexan-3-yl)-8,9-dihydro-1H-purin-6-one is sourced from PubChem (CID 163109051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).