14-[[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxy]-14-oxotetradecanoic acid

C26H36FN5O5 — CID 155685207

IUPAC14-[[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxy]-14-oxotetradecanoic acid
SMILESC#CC1(COC(=O)CCCCCCCCCCCCC(=O)O)CCC(n2cnc3c(N)nc(F)nc32)O1
InChIInChI=1S/C26H36FN5O5/c1-2-26(16-15-19(37-26)32-18-29-22-23(28)30-25(27)31-24(22)32)17-36-21(35)14-12-10-8-6-4-3-5-7-9-11-13-20(33)34/h1,18-19H,3-17H2,(H,33,34)(H2,28,30,31)
InChIKeySJDWHHCDRGFVAK-UHFFFAOYSA-N
MW517.60 g/mol
LogP4.54
Rot. Bonds16

About 14-[[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxy]-14-oxotetradecanoic acid

14-[[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxy]-14-oxotetradecanoic acid (PubChem CID 155685207) has the molecular formula C26H36FN5O5 and a molecular weight of 517.60 g/mol. Its IUPAC name is 14-[[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxy]-14-oxotetradecanoic acid.

Molecular Properties

Compound Name14-[[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxy]-14-oxotetradecanoic acid
PubChem CID155685207
Molecular FormulaC26H36FN5O5
Molecular Weight517.60 g/mol
Exact Mass517.27
IUPAC Name14-[[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxy]-14-oxotetradecanoic acid
SMILESC#CC1(COC(=O)CCCCCCCCCCCCC(=O)O)CCC(n2cnc3c(N)nc(F)nc32)O1
InChIInChI=1S/C26H36FN5O5/c1-2-26(16-15-19(37-26)32-18-29-22-23(28)30-25(27)31-24(22)32)17-36-21(35)14-12-10-8-6-4-3-5-7-9-11-13-20(33)34/h1,18-19H,3-17H2,(H,33,34)(H2,28,30,31)
InChIKeySJDWHHCDRGFVAK-UHFFFAOYSA-N
XLogP4.54
TPSA142.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 14-[[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxy]-14-oxotetradecanoic acid with MolForge

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Launch Full Analysis

Related Compounds

[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl octanoate
CID 162390748
[(2R,5R)-2-ethynyl-5-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl pentanoate
CID 167276139
[(2R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methanol
CID 164595382
14-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy]-14-oxotetradecanoic acid
CID 155685225
[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxyphosphinous acid
CID 166551463
[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 156861232
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate
CID 139480205
[5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate
CID 175210364
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hexadecanoyloxyoxolan-2-yl]methyl hexadecanoate
CID 155685198
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-decanoyloxy-2-ethynyloxolan-2-yl]methyl decanoate
CID 155685157
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate
CID 155685116
10-[(1R)-1-[(2S,5R)-5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]pent-4-ynoxy]-10-oxodecanoic acid
CID 155685248

Frequently Asked Questions

What is the IUPAC name of 14-[[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxy]-14-oxotetradecanoic acid?
The IUPAC name of 14-[[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxy]-14-oxotetradecanoic acid (CID 155685207) is 14-[[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxy]-14-oxotetradecanoic acid.
What is the SMILES notation for 14-[[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxy]-14-oxotetradecanoic acid?
The canonical SMILES for 14-[[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxy]-14-oxotetradecanoic acid is C#CC1(COC(=O)CCCCCCCCCCCCC(=O)O)CCC(n2cnc3c(N)nc(F)nc32)O1.
What is the InChIKey of 14-[[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxy]-14-oxotetradecanoic acid?
The InChIKey is SJDWHHCDRGFVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN5O5/c1-2-26(16-15-19(37-26)32-18-29-22-23(28)30-25(27)31-24(22)32)17-36-21(35)14-12-10-8-6-4-3-5-7-9-11-13-20(33)34/h1,18-19H,3-17H2,(H,33,34)(H2,28,30,31).
What are the key properties of 14-[[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxy]-14-oxotetradecanoic acid?
14-[[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxy]-14-oxotetradecanoic acid has a molecular weight of 517.60 g/mol, XLogP of 4.54, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxy]-14-oxotetradecanoic acid is sourced from PubChem (CID 155685207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).