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

C14H20ClFN4O — CID 164619230

IUPAC3-(6-chloro-2-fluoropurin-9-yl)nonan-1-ol
SMILESCCCCCCC(CCO)n1cnc2c(Cl)nc(F)nc21
InChIInChI=1S/C14H20ClFN4O/c1-2-3-4-5-6-10(7-8-21)20-9-17-11-12(15)18-14(16)19-13(11)20/h9-10,21H,2-8H2,1H3
InChIKeyGSXSWKJEXMCCRV-UHFFFAOYSA-N
MW314.79 g/mol
LogP3.51
Rot. Bonds8

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

3-(6-chloro-2-fluoropurin-9-yl)nonan-1-ol (PubChem CID 164619230) has the molecular formula C14H20ClFN4O and a molecular weight of 314.79 g/mol. Its IUPAC name is 3-(6-chloro-2-fluoropurin-9-yl)nonan-1-ol.

Molecular Properties

Compound Name3-(6-chloro-2-fluoropurin-9-yl)nonan-1-ol
PubChem CID164619230
Molecular FormulaC14H20ClFN4O
Molecular Weight314.79 g/mol
Exact Mass314.13
IUPAC Name3-(6-chloro-2-fluoropurin-9-yl)nonan-1-ol
SMILESCCCCCCC(CCO)n1cnc2c(Cl)nc(F)nc21
InChIInChI=1S/C14H20ClFN4O/c1-2-3-4-5-6-10(7-8-21)20-9-17-11-12(15)18-14(16)19-13(11)20/h9-10,21H,2-8H2,1H3
InChIKeyGSXSWKJEXMCCRV-UHFFFAOYSA-N
XLogP3.51
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 53.51
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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Related Compounds

(2S,3R)-Ehna
CID 149790
(2R,3S)-3-(6-amino-9H-purin-9-yl)nonan-2-ol
CID 149784
Ehna
CID 3206
(+)-Threo-9-(2-hydroxy-3-nonyl)adenine
CID 149792
5LD6S82A2N
CID 24197375
[9-[(2R,3S)-2-hydroxynonan-3-yl]purin-6-yl]azanium;chloride
CID 135450187
Erythro-9-(2-hydroxy-3-nonyl)adenine monohydrochloride
CID 11957547
3-(6-Chloropurin-9-yl)dodecan-1-ol
CID 156697625
6-Amino-beta-hexyl-alpha-methyl-9H-purine-9-ethanol
CID 149793
3-(6-Amino-purin-9-yl)-nonane-1,2-diol
CID 10402146
2-(6-Amino-purin-9-yl)-octan-1-ol
CID 11777551
(3R)-3-(6-chloropurin-9-yl)dodecan-1-ol
CID 164621594

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-fluoropurin-9-yl)nonan-1-ol?
The IUPAC name of 3-(6-chloro-2-fluoropurin-9-yl)nonan-1-ol (CID 164619230) is 3-(6-chloro-2-fluoropurin-9-yl)nonan-1-ol.
What is the SMILES notation for 3-(6-chloro-2-fluoropurin-9-yl)nonan-1-ol?
The canonical SMILES for 3-(6-chloro-2-fluoropurin-9-yl)nonan-1-ol is CCCCCCC(CCO)n1cnc2c(Cl)nc(F)nc21.
What is the InChIKey of 3-(6-chloro-2-fluoropurin-9-yl)nonan-1-ol?
The InChIKey is GSXSWKJEXMCCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN4O/c1-2-3-4-5-6-10(7-8-21)20-9-17-11-12(15)18-14(16)19-13(11)20/h9-10,21H,2-8H2,1H3.
What are the key properties of 3-(6-chloro-2-fluoropurin-9-yl)nonan-1-ol?
3-(6-chloro-2-fluoropurin-9-yl)nonan-1-ol has a molecular weight of 314.79 g/mol, XLogP of 3.51, 8 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)nonan-1-ol is sourced from PubChem (CID 164619230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).