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

C36H58FN5O4 — CID 139468148

IUPAC[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tetracosanoate
SMILESC#C[C@]1(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C36H58FN5O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-31(44)45-27-36(4-2)29(43)26-30(46-36)42-28-39-32-33(38)40-35(37)41-34(32)42/h2,28-30,43H,3,5-27H2,1H3,(H2,38,40,41)/t29-,30+,36+/m0/s1
InChIKeyDXFRIXQZDRAOIB-NHRDYHFISA-N
MW643.89 g/mol
LogP8.34
Rot. Bonds25

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

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tetracosanoate (PubChem CID 139468148) has the molecular formula C36H58FN5O4 and a molecular weight of 643.89 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tetracosanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tetracosanoate
PubChem CID139468148
Molecular FormulaC36H58FN5O4
Molecular Weight643.89 g/mol
Exact Mass643.45
IUPAC Name[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tetracosanoate
SMILESC#C[C@]1(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C36H58FN5O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-31(44)45-27-36(4-2)29(43)26-30(46-36)42-28-39-32-33(38)40-35(37)41-34(32)42/h2,28-30,43H,3,5-27H2,1H3,(H2,38,40,41)/t29-,30+,36+/m0/s1
InChIKeyDXFRIXQZDRAOIB-NHRDYHFISA-N
XLogP8.34
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.89
LogP ≤ 58.34
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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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 tetracosanoate?
The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tetracosanoate (CID 139468148) is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tetracosanoate.
What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tetracosanoate?
The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tetracosanoate is C#C[C@]1(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)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 tetracosanoate?
The InChIKey is DXFRIXQZDRAOIB-NHRDYHFISA-N. The full InChI is InChI=1S/C36H58FN5O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-31(44)45-27-36(4-2)29(43)26-30(46-36)42-28-39-32-33(38)40-35(37)41-34(32)42/h2,28-30,43H,3,5-27H2,1H3,(H2,38,40,41)/t29-,30+,36+/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 tetracosanoate?
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tetracosanoate has a molecular weight of 643.89 g/mol, XLogP of 8.34, 25 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 tetracosanoate is sourced from PubChem (CID 139468148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).