3-purin-9-yloctan-1-ol

C13H20N4O — CID 164608909

IUPAC3-purin-9-yloctan-1-ol
SMILESCCCCCC(CCO)n1cnc2cncnc21
InChIInChI=1S/C13H20N4O/c1-2-3-4-5-11(6-7-18)17-10-16-12-8-14-9-15-13(12)17/h8-11,18H,2-7H2,1H3
InChIKeyLGZJEFMPIOUQTE-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.33
Rot. Bonds7

About 3-purin-9-yloctan-1-ol

3-purin-9-yloctan-1-ol (PubChem CID 164608909) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-purin-9-yloctan-1-ol.

Molecular Properties

Compound Name3-purin-9-yloctan-1-ol
PubChem CID164608909
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name3-purin-9-yloctan-1-ol
SMILESCCCCCC(CCO)n1cnc2cncnc21
InChIInChI=1S/C13H20N4O/c1-2-3-4-5-11(6-7-18)17-10-16-12-8-14-9-15-13(12)17/h8-11,18H,2-7H2,1H3
InChIKeyLGZJEFMPIOUQTE-UHFFFAOYSA-N
XLogP2.33
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-purin-9-yloctan-1-ol?
The IUPAC name of 3-purin-9-yloctan-1-ol (CID 164608909) is 3-purin-9-yloctan-1-ol.
What is the SMILES notation for 3-purin-9-yloctan-1-ol?
The canonical SMILES for 3-purin-9-yloctan-1-ol is CCCCCC(CCO)n1cnc2cncnc21.
What is the InChIKey of 3-purin-9-yloctan-1-ol?
The InChIKey is LGZJEFMPIOUQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-2-3-4-5-11(6-7-18)17-10-16-12-8-14-9-15-13(12)17/h8-11,18H,2-7H2,1H3.
What are the key properties of 3-purin-9-yloctan-1-ol?
3-purin-9-yloctan-1-ol has a molecular weight of 248.33 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-purin-9-yloctan-1-ol is sourced from PubChem (CID 164608909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).