9-[(1R,3R)-3-(butoxymethyl)-2-fluorocyclobutyl]-6-chloropurine

C14H18ClFN4O — CID 88578021

IUPAC9-[(1R,3R)-3-(butoxymethyl)-2-fluorocyclobutyl]-6-chloropurine
SMILESCCCCOC[C@H]1C[C@@H](n2cnc3c(Cl)ncnc32)C1F
InChIInChI=1S/C14H18ClFN4O/c1-2-3-4-21-6-9-5-10(11(9)16)20-8-19-12-13(15)17-7-18-14(12)20/h7-11H,2-6H2,1H3/t9-,10-,11?/m1/s1
InChIKeyCTKRTUHWEBZEOJ-DIOIDXFWSA-N
MW312.78 g/mol
LogP3.20
Rot. Bonds6

About 9-[(1R,3R)-3-(butoxymethyl)-2-fluorocyclobutyl]-6-chloropurine

9-[(1R,3R)-3-(butoxymethyl)-2-fluorocyclobutyl]-6-chloropurine (PubChem CID 88578021) has the molecular formula C14H18ClFN4O and a molecular weight of 312.78 g/mol. Its IUPAC name is 9-[(1R,3R)-3-(butoxymethyl)-2-fluorocyclobutyl]-6-chloropurine.

Molecular Properties

Compound Name9-[(1R,3R)-3-(butoxymethyl)-2-fluorocyclobutyl]-6-chloropurine
PubChem CID88578021
Molecular FormulaC14H18ClFN4O
Molecular Weight312.78 g/mol
Exact Mass312.12
IUPAC Name9-[(1R,3R)-3-(butoxymethyl)-2-fluorocyclobutyl]-6-chloropurine
SMILESCCCCOC[C@H]1C[C@@H](n2cnc3c(Cl)ncnc32)C1F
InChIInChI=1S/C14H18ClFN4O/c1-2-3-4-21-6-9-5-10(11(9)16)20-8-19-12-13(15)17-7-18-14(12)20/h7-11H,2-6H2,1H3/t9-,10-,11?/m1/s1
InChIKeyCTKRTUHWEBZEOJ-DIOIDXFWSA-N
XLogP3.20
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-9-(tetrahydro-2H-pyran-2-yl)-9H-purine
CID 97740
2,6-Dichloro-9-(tetrahydro-2H-pyran-2-yl)-9H-purine
CID 270265
2-(2-(2-Amino-6-chloro-9H-purin-9-yl)ethyl)propane-1,3-diol
CID 11425738
6-chloro-8-iodo-9-(oxan-2-yl)-9H-purine
CID 10618794
6-Chloro famciclovir
CID 10155164
3-(6-Chloropurin-9-yl)decan-1-ol
CID 156697634
1-(6-Chloro-2-fluoropurin-9-yl)ethyl acetate
CID 44369174
3-(6-Chloro-2-fluoropurin-9-yl)octan-1-ol
CID 164616651
3-(6-Chloro-2-fluoropurin-9-yl)nonan-1-ol
CID 164619230
(3S)-3-(6-chloropurin-9-yl)decan-1-ol
CID 164621311
(3R)-3-(6-chloropurin-9-yl)decan-1-ol
CID 164623218
[(1R,2S)-2-[(2-amino-6-chloro-purin-9-yl)methyl]-2-fluoro-cyclopropyl]methyl acetate
CID 3011520

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,3R)-3-(butoxymethyl)-2-fluorocyclobutyl]-6-chloropurine?
The IUPAC name of 9-[(1R,3R)-3-(butoxymethyl)-2-fluorocyclobutyl]-6-chloropurine (CID 88578021) is 9-[(1R,3R)-3-(butoxymethyl)-2-fluorocyclobutyl]-6-chloropurine.
What is the SMILES notation for 9-[(1R,3R)-3-(butoxymethyl)-2-fluorocyclobutyl]-6-chloropurine?
The canonical SMILES for 9-[(1R,3R)-3-(butoxymethyl)-2-fluorocyclobutyl]-6-chloropurine is CCCCOC[C@H]1C[C@@H](n2cnc3c(Cl)ncnc32)C1F.
What is the InChIKey of 9-[(1R,3R)-3-(butoxymethyl)-2-fluorocyclobutyl]-6-chloropurine?
The InChIKey is CTKRTUHWEBZEOJ-DIOIDXFWSA-N. The full InChI is InChI=1S/C14H18ClFN4O/c1-2-3-4-21-6-9-5-10(11(9)16)20-8-19-12-13(15)17-7-18-14(12)20/h7-11H,2-6H2,1H3/t9-,10-,11?/m1/s1.
What are the key properties of 9-[(1R,3R)-3-(butoxymethyl)-2-fluorocyclobutyl]-6-chloropurine?
9-[(1R,3R)-3-(butoxymethyl)-2-fluorocyclobutyl]-6-chloropurine has a molecular weight of 312.78 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R,3R)-3-(butoxymethyl)-2-fluorocyclobutyl]-6-chloropurine is sourced from PubChem (CID 88578021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).