3-(6-chloro-2-fluoropurin-9-yl)octan-1-ol

C13H18ClFN4O — CID 164616651

IUPAC3-(6-chloro-2-fluoropurin-9-yl)octan-1-ol
SMILESCCCCCC(CCO)n1cnc2c(Cl)nc(F)nc21
InChIInChI=1S/C13H18ClFN4O/c1-2-3-4-5-9(6-7-20)19-8-16-10-11(14)17-13(15)18-12(10)19/h8-9,20H,2-7H2,1H3
InChIKeyJBBZGNAQMPIYSZ-UHFFFAOYSA-N
MW300.77 g/mol
LogP3.12
Rot. Bonds7

About 3-(6-chloro-2-fluoropurin-9-yl)octan-1-ol

3-(6-chloro-2-fluoropurin-9-yl)octan-1-ol (PubChem CID 164616651) has the molecular formula C13H18ClFN4O and a molecular weight of 300.77 g/mol. Its IUPAC name is 3-(6-chloro-2-fluoropurin-9-yl)octan-1-ol.

Molecular Properties

Compound Name3-(6-chloro-2-fluoropurin-9-yl)octan-1-ol
PubChem CID164616651
Molecular FormulaC13H18ClFN4O
Molecular Weight300.77 g/mol
Exact Mass300.12
IUPAC Name3-(6-chloro-2-fluoropurin-9-yl)octan-1-ol
SMILESCCCCCC(CCO)n1cnc2c(Cl)nc(F)nc21
InChIInChI=1S/C13H18ClFN4O/c1-2-3-4-5-9(6-7-20)19-8-16-10-11(14)17-13(15)18-12(10)19/h8-9,20H,2-7H2,1H3
InChIKeyJBBZGNAQMPIYSZ-UHFFFAOYSA-N
XLogP3.12
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 53.12
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-(6-chloro-2-fluoropurin-9-yl)octan-1-ol?
The IUPAC name of 3-(6-chloro-2-fluoropurin-9-yl)octan-1-ol (CID 164616651) is 3-(6-chloro-2-fluoropurin-9-yl)octan-1-ol.
What is the SMILES notation for 3-(6-chloro-2-fluoropurin-9-yl)octan-1-ol?
The canonical SMILES for 3-(6-chloro-2-fluoropurin-9-yl)octan-1-ol is CCCCCC(CCO)n1cnc2c(Cl)nc(F)nc21.
What is the InChIKey of 3-(6-chloro-2-fluoropurin-9-yl)octan-1-ol?
The InChIKey is JBBZGNAQMPIYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN4O/c1-2-3-4-5-9(6-7-20)19-8-16-10-11(14)17-13(15)18-12(10)19/h8-9,20H,2-7H2,1H3.
What are the key properties of 3-(6-chloro-2-fluoropurin-9-yl)octan-1-ol?
3-(6-chloro-2-fluoropurin-9-yl)octan-1-ol has a molecular weight of 300.77 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-fluoropurin-9-yl)octan-1-ol is sourced from PubChem (CID 164616651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).