[(2R,3S)-4-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate

C36H48FN5O6 — CID 166754173

IUPAC[(2R,3S)-4-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate
SMILESC#C[C@]1(CO)OCC(n2cnc3c(N)nc(F)nc32)[C@@H]1OC(=O)c1ccccc1COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H48FN5O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-21-29(44)46-22-26-19-17-18-20-27(26)34(45)48-31-28(23-47-36(31,4-2)24-43)42-25-39-30-32(38)40-35(37)41-33(30)42/h2,17-20,25,28,31,43H,3,5-16,21-24H2,1H3,(H2,38,40,41)/t28?,31-,36+/m0/s1
InChIKeyRKLOWYODYJKQEZ-NRWFWXMDSA-N
MW665.81 g/mol
LogP6.23
Rot. Bonds20

About [(2R,3S)-4-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate

[(2R,3S)-4-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate (PubChem CID 166754173) has the molecular formula C36H48FN5O6 and a molecular weight of 665.81 g/mol. Its IUPAC name is [(2R,3S)-4-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate.

Molecular Properties

Compound Name[(2R,3S)-4-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate
PubChem CID166754173
Molecular FormulaC36H48FN5O6
Molecular Weight665.81 g/mol
Exact Mass665.36
IUPAC Name[(2R,3S)-4-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate
SMILESC#C[C@]1(CO)OCC(n2cnc3c(N)nc(F)nc32)[C@@H]1OC(=O)c1ccccc1COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H48FN5O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-21-29(44)46-22-26-19-17-18-20-27(26)34(45)48-31-28(23-47-36(31,4-2)24-43)42-25-39-30-32(38)40-35(37)41-33(30)42/h2,17-20,25,28,31,43H,3,5-16,21-24H2,1H3,(H2,38,40,41)/t28?,31-,36+/m0/s1
InChIKeyRKLOWYODYJKQEZ-NRWFWXMDSA-N
XLogP6.23
TPSA151.68 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.81
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate
CID 167705986
[(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
[(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,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate
CID 155685116
[(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
[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-hydroxyoxolan-2-yl]methyl tridecanoate
CID 139480205
[(2R,3S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-yl] 2,2-dimethylpentanoate
CID 174002082
[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl octanoate
CID 162390748
[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate
CID 155685084

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate?
The IUPAC name of [(2R,3S)-4-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate (CID 166754173) is [(2R,3S)-4-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate.
What is the SMILES notation for [(2R,3S)-4-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate?
The canonical SMILES for [(2R,3S)-4-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate is C#C[C@]1(CO)OCC(n2cnc3c(N)nc(F)nc32)[C@@H]1OC(=O)c1ccccc1COC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R,3S)-4-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate?
The InChIKey is RKLOWYODYJKQEZ-NRWFWXMDSA-N. The full InChI is InChI=1S/C36H48FN5O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-21-29(44)46-22-26-19-17-18-20-27(26)34(45)48-31-28(23-47-36(31,4-2)24-43)42-25-39-30-32(38)40-35(37)41-33(30)42/h2,17-20,25,28,31,43H,3,5-16,21-24H2,1H3,(H2,38,40,41)/t28?,31-,36+/m0/s1.
What are the key properties of [(2R,3S)-4-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate?
[(2R,3S)-4-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate has a molecular weight of 665.81 g/mol, XLogP of 6.23, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-4-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 2-(hexadecanoyloxymethyl)benzoate is sourced from PubChem (CID 166754173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).