[4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] 2-(hexadecanoyloxymethyl)benzoate

C39H54FN5O8 — CID 166754260

IUPAC[4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] 2-(hexadecanoyloxymethyl)benzoate
SMILESCCCCCCCCCCCCCCCC(=O)OCc1ccccc1C(=O)OCC(CCn1cnc2c(NC(=O)C3CCC(=O)O3)nc(F)nc21)OC
InChIInChI=1S/C39H54FN5O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-32(46)51-25-28-18-16-17-19-30(28)38(49)52-26-29(50-2)23-24-45-27-41-34-35(43-39(40)44-36(34)45)42-37(48)31-21-22-33(47)53-31/h16-19,27,29,31H,3-15,20-26H2,1-2H3,(H,42,43,44,48)
InChIKeyXOHSFGZXZPAPEF-UHFFFAOYSA-N
MW739.89 g/mol
LogP7.40
Rot. Bonds25

About [4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] 2-(hexadecanoyloxymethyl)benzoate

[4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] 2-(hexadecanoyloxymethyl)benzoate (PubChem CID 166754260) has the molecular formula C39H54FN5O8 and a molecular weight of 739.89 g/mol. Its IUPAC name is [4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] 2-(hexadecanoyloxymethyl)benzoate.

Molecular Properties

Compound Name[4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] 2-(hexadecanoyloxymethyl)benzoate
PubChem CID166754260
Molecular FormulaC39H54FN5O8
Molecular Weight739.89 g/mol
Exact Mass739.40
IUPAC Name[4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] 2-(hexadecanoyloxymethyl)benzoate
SMILESCCCCCCCCCCCCCCCC(=O)OCc1ccccc1C(=O)OCC(CCn1cnc2c(NC(=O)C3CCC(=O)O3)nc(F)nc21)OC
InChIInChI=1S/C39H54FN5O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-32(46)51-25-28-18-16-17-19-30(28)38(49)52-26-29(50-2)23-24-45-27-41-34-35(43-39(40)44-36(34)45)42-37(48)31-21-22-33(47)53-31/h16-19,27,29,31H,3-15,20-26H2,1-2H3,(H,42,43,44,48)
InChIKeyXOHSFGZXZPAPEF-UHFFFAOYSA-N
XLogP7.40
TPSA160.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.89
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] bicyclo[2.2.2]octane-1-carboxylate
CID 166754577
[2-[[2-fluoro-9-[(3R)-3-methoxy-3-(2-methylpropanoyloxymethyl)pent-4-ynyl]purin-6-yl]carbamoyl]phenyl]methyl hexanoate
CID 170069778
[(1R,3R,5S)-3-(6-amino-2-fluoropurin-9-yl)-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate
CID 174095230
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-[2-(hexadecanoyloxymethyl)benzoyl]oxy-2-methyloxolan-2-yl]methyl 2-(hexadecanoyloxymethyl)benzoate;ethane;methane
CID 156861225
[(2R,3S)-4-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate
CID 166754173
[(1R,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-1-ethynyl-5-[2-(hexadecanoyloxymethyl)benzoyl]oxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate
CID 174095119
[2-[2-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]ethyl]-2-methoxybut-3-ynyl] pentanoate
CID 167275751
[(2R,5R)-2-ethynyl-5-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl pentanoate
CID 167276139
[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate
CID 167705986
[2-[[9-[(2R,4S,5R)-4-acetyloxy-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-nonoxypropyl] nonanoate
CID 156644132
[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013
[(2S)-1-[2-fluoro-6-(pentanoylamino)purin-9-yl]-3-(hydroxymethyl)-3-methoxypent-4-yn-2-yl] hexadecanoate
CID 167020114

Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] 2-(hexadecanoyloxymethyl)benzoate?
The IUPAC name of [4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] 2-(hexadecanoyloxymethyl)benzoate (CID 166754260) is [4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] 2-(hexadecanoyloxymethyl)benzoate.
What is the SMILES notation for [4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] 2-(hexadecanoyloxymethyl)benzoate?
The canonical SMILES for [4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] 2-(hexadecanoyloxymethyl)benzoate is CCCCCCCCCCCCCCCC(=O)OCc1ccccc1C(=O)OCC(CCn1cnc2c(NC(=O)C3CCC(=O)O3)nc(F)nc21)OC.
What is the InChIKey of [4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] 2-(hexadecanoyloxymethyl)benzoate?
The InChIKey is XOHSFGZXZPAPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54FN5O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-32(46)51-25-28-18-16-17-19-30(28)38(49)52-26-29(50-2)23-24-45-27-41-34-35(43-39(40)44-36(34)45)42-37(48)31-21-22-33(47)53-31/h16-19,27,29,31H,3-15,20-26H2,1-2H3,(H,42,43,44,48).
What are the key properties of [4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] 2-(hexadecanoyloxymethyl)benzoate?
[4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] 2-(hexadecanoyloxymethyl)benzoate has a molecular weight of 739.89 g/mol, XLogP of 7.40, 25 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-6-[(5-oxooxolane-2-carbonyl)amino]purin-9-yl]-2-methoxybutyl] 2-(hexadecanoyloxymethyl)benzoate is sourced from PubChem (CID 166754260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).