4-purin-9-yloctan-2-one

C13H18N4O — CID 86056354

IUPAC4-purin-9-yloctan-2-one
SMILESCCCCC(CC(C)=O)n1cnc2cncnc21
InChIInChI=1S/C13H18N4O/c1-3-4-5-11(6-10(2)18)17-9-16-12-7-14-8-15-13(12)17/h7-9,11H,3-6H2,1-2H3
InChIKeyYVUDZIVUGRDDGS-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.54
Rot. Bonds6

About 4-purin-9-yloctan-2-one

4-purin-9-yloctan-2-one (PubChem CID 86056354) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-purin-9-yloctan-2-one.

Molecular Properties

Compound Name4-purin-9-yloctan-2-one
PubChem CID86056354
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name4-purin-9-yloctan-2-one
SMILESCCCCC(CC(C)=O)n1cnc2cncnc21
InChIInChI=1S/C13H18N4O/c1-3-4-5-11(6-10(2)18)17-9-16-12-7-14-8-15-13(12)17/h7-9,11H,3-6H2,1-2H3
InChIKeyYVUDZIVUGRDDGS-UHFFFAOYSA-N
XLogP2.54
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-purin-9-yloctan-2-one?
The IUPAC name of 4-purin-9-yloctan-2-one (CID 86056354) is 4-purin-9-yloctan-2-one.
What is the SMILES notation for 4-purin-9-yloctan-2-one?
The canonical SMILES for 4-purin-9-yloctan-2-one is CCCCC(CC(C)=O)n1cnc2cncnc21.
What is the InChIKey of 4-purin-9-yloctan-2-one?
The InChIKey is YVUDZIVUGRDDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-3-4-5-11(6-10(2)18)17-9-16-12-7-14-8-15-13(12)17/h7-9,11H,3-6H2,1-2H3.
What are the key properties of 4-purin-9-yloctan-2-one?
4-purin-9-yloctan-2-one has a molecular weight of 246.31 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-purin-9-yloctan-2-one is sourced from PubChem (CID 86056354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).