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

C27H40FN5O4 — CID 139468147

IUPAC[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl pentadecanoate
SMILESC#C[C@]1(COC(=O)CCCCCCCCCCCCCC)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C27H40FN5O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-22(35)36-18-27(4-2)20(34)17-21(37-27)33-19-30-23-24(29)31-26(28)32-25(23)33/h2,19-21,34H,3,5-18H2,1H3,(H2,29,31,32)/t20-,21+,27+/m0/s1
InChIKeyJMQAZZCHTMYDLZ-FYQCMVGJSA-N
MW517.65 g/mol
LogP4.83
Rot. Bonds16

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

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl pentadecanoate (PubChem CID 139468147) has the molecular formula C27H40FN5O4 and a molecular weight of 517.65 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl pentadecanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl pentadecanoate
PubChem CID139468147
Molecular FormulaC27H40FN5O4
Molecular Weight517.65 g/mol
Exact Mass517.31
IUPAC Name[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl pentadecanoate
SMILESC#C[C@]1(COC(=O)CCCCCCCCCCCCCC)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C27H40FN5O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-22(35)36-18-27(4-2)20(34)17-21(37-27)33-19-30-23-24(29)31-26(28)32-25(23)33/h2,19-21,34H,3,5-18H2,1H3,(H2,29,31,32)/t20-,21+,27+/m0/s1
InChIKeyJMQAZZCHTMYDLZ-FYQCMVGJSA-N
XLogP4.83
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 54.83
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 pentadecanoate?
The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl pentadecanoate (CID 139468147) is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl pentadecanoate.
What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl pentadecanoate?
The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl pentadecanoate is C#C[C@]1(COC(=O)CCCCCCCCCCCCCC)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 pentadecanoate?
The InChIKey is JMQAZZCHTMYDLZ-FYQCMVGJSA-N. The full InChI is InChI=1S/C27H40FN5O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-22(35)36-18-27(4-2)20(34)17-21(37-27)33-19-30-23-24(29)31-26(28)32-25(23)33/h2,19-21,34H,3,5-18H2,1H3,(H2,29,31,32)/t20-,21+,27+/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 pentadecanoate?
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl pentadecanoate has a molecular weight of 517.65 g/mol, XLogP of 4.83, 16 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 pentadecanoate is sourced from PubChem (CID 139468147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).