14-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy]-14-oxotetradecanoic acid

C26H36FN5O6 — CID 155685225

IUPAC14-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy]-14-oxotetradecanoic acid
SMILESC#C[C@]1(COC(=O)CCCCCCCCCCCCC(=O)O)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C26H36FN5O6/c1-2-26(16-37-21(36)14-12-10-8-6-4-3-5-7-9-11-13-20(34)35)18(33)15-19(38-26)32-17-29-22-23(28)30-25(27)31-24(22)32/h1,17-19,33H,3-16H2,(H,34,35)(H2,28,30,31)/t18-,19+,26+/m0/s1
InChIKeyGCYCRLQZQFOMNI-GNBJCERTSA-N
MW533.60 g/mol
LogP3.51
Rot. Bonds16

About 14-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy]-14-oxotetradecanoic acid

14-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy]-14-oxotetradecanoic acid (PubChem CID 155685225) has the molecular formula C26H36FN5O6 and a molecular weight of 533.60 g/mol. Its IUPAC name is 14-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy]-14-oxotetradecanoic acid.

Molecular Properties

Compound Name14-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy]-14-oxotetradecanoic acid
PubChem CID155685225
Molecular FormulaC26H36FN5O6
Molecular Weight533.60 g/mol
Exact Mass533.26
IUPAC Name14-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy]-14-oxotetradecanoic acid
SMILESC#C[C@]1(COC(=O)CCCCCCCCCCCCC(=O)O)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C26H36FN5O6/c1-2-26(16-37-21(36)14-12-10-8-6-4-3-5-7-9-11-13-20(34)35)18(33)15-19(38-26)32-17-29-22-23(28)30-25(27)31-24(22)32/h1,17-19,33H,3-16H2,(H,34,35)(H2,28,30,31)/t18-,19+,26+/m0/s1
InChIKeyGCYCRLQZQFOMNI-GNBJCERTSA-N
XLogP3.51
TPSA162.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate
CID 139480205
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-aminoacetate
CID 155685089
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl hydrogen carbonate
CID 169224679
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
[(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
[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
14-[[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxy]-14-oxotetradecanoic acid
CID 155685207
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate
CID 139480609
[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl propanoate
CID 155685251

Frequently Asked Questions

What is the IUPAC name of 14-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy]-14-oxotetradecanoic acid?
The IUPAC name of 14-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy]-14-oxotetradecanoic acid (CID 155685225) is 14-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy]-14-oxotetradecanoic acid.
What is the SMILES notation for 14-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy]-14-oxotetradecanoic acid?
The canonical SMILES for 14-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy]-14-oxotetradecanoic acid is C#C[C@]1(COC(=O)CCCCCCCCCCCCC(=O)O)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O.
What is the InChIKey of 14-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy]-14-oxotetradecanoic acid?
The InChIKey is GCYCRLQZQFOMNI-GNBJCERTSA-N. The full InChI is InChI=1S/C26H36FN5O6/c1-2-26(16-37-21(36)14-12-10-8-6-4-3-5-7-9-11-13-20(34)35)18(33)15-19(38-26)32-17-29-22-23(28)30-25(27)31-24(22)32/h1,17-19,33H,3-16H2,(H,34,35)(H2,28,30,31)/t18-,19+,26+/m0/s1.
What are the key properties of 14-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy]-14-oxotetradecanoic acid?
14-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy]-14-oxotetradecanoic acid has a molecular weight of 533.60 g/mol, XLogP of 3.51, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy]-14-oxotetradecanoic acid is sourced from PubChem (CID 155685225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).