[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate

C25H36FN5O4 — CID 139480205

IUPAC[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate
SMILESC#C[C@]1(COC(=O)CCCCCCCCCCCC)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C25H36FN5O4/c1-3-5-6-7-8-9-10-11-12-13-14-20(33)34-16-25(4-2)18(32)15-19(35-25)31-17-28-21-22(27)29-24(26)30-23(21)31/h2,17-19,32H,3,5-16H2,1H3,(H2,27,29,30)/t18-,19+,25+/m0/s1
InChIKeyBZNRWUJSNWDEMR-OSWQYVSFSA-N
MW489.59 g/mol
LogP4.05
Rot. Bonds14

About [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate (PubChem CID 139480205) has the molecular formula C25H36FN5O4 and a molecular weight of 489.59 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate
PubChem CID139480205
Molecular FormulaC25H36FN5O4
Molecular Weight489.59 g/mol
Exact Mass489.28
IUPAC Name[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate
SMILESC#C[C@]1(COC(=O)CCCCCCCCCCCC)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C25H36FN5O4/c1-3-5-6-7-8-9-10-11-12-13-14-20(33)34-16-25(4-2)18(32)15-19(35-25)31-17-28-21-22(27)29-24(26)30-23(21)31/h2,17-19,32H,3,5-16H2,1H3,(H2,27,29,30)/t18-,19+,25+/m0/s1
InChIKeyBZNRWUJSNWDEMR-OSWQYVSFSA-N
XLogP4.05
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.05
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'}

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Related Compounds

5-O-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl] 1-O-tetradecyl pentanedioate
CID 155685175
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)-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
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 153340385
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-aminoacetate
CID 155685089
[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl propanoate
CID 155685251
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl hydrogen carbonate
CID 169224679
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate
CID 139480609
[(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,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate?
The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate (CID 139480205) is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate.
What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate?
The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate is C#C[C@]1(COC(=O)CCCCCCCCCCCC)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O.
What is the InChIKey of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate?
The InChIKey is BZNRWUJSNWDEMR-OSWQYVSFSA-N. The full InChI is InChI=1S/C25H36FN5O4/c1-3-5-6-7-8-9-10-11-12-13-14-20(33)34-16-25(4-2)18(32)15-19(35-25)31-17-28-21-22(27)29-24(26)30-23(21)31/h2,17-19,32H,3,5-16H2,1H3,(H2,27,29,30)/t18-,19+,25+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate?
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate has a molecular weight of 489.59 g/mol, XLogP of 4.05, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate is sourced from PubChem (CID 139480205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).