[(2R,5R)-2-ethynyl-5-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl pentanoate

C25H34FN5O4 — CID 167276139

IUPAC[(2R,5R)-2-ethynyl-5-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl pentanoate
SMILESC#C[C@@]1(COC(=O)CCCC)CC[C@H](n2cnc3c(NC(=O)CCCCCCC)nc(F)nc32)O1
InChIInChI=1S/C25H34FN5O4/c1-4-7-9-10-11-12-18(32)28-22-21-23(30-24(26)29-22)31(17-27-21)19-14-15-25(6-3,35-19)16-34-20(33)13-8-5-2/h3,17,19H,4-5,7-16H2,1-2H3,(H,28,29,30,32)/t19-,25+/m1/s1
InChIKeyXOXBWPISONBLKG-CLOONOSVSA-N
MW487.58 g/mol
LogP4.68
Rot. Bonds13

About [(2R,5R)-2-ethynyl-5-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl pentanoate

[(2R,5R)-2-ethynyl-5-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl pentanoate (PubChem CID 167276139) has the molecular formula C25H34FN5O4 and a molecular weight of 487.58 g/mol. Its IUPAC name is [(2R,5R)-2-ethynyl-5-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl pentanoate.

Molecular Properties

Compound Name[(2R,5R)-2-ethynyl-5-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl pentanoate
PubChem CID167276139
Molecular FormulaC25H34FN5O4
Molecular Weight487.58 g/mol
Exact Mass487.26
IUPAC Name[(2R,5R)-2-ethynyl-5-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl pentanoate
SMILESC#C[C@@]1(COC(=O)CCCC)CC[C@H](n2cnc3c(NC(=O)CCCCCCC)nc(F)nc32)O1
InChIInChI=1S/C25H34FN5O4/c1-4-7-9-10-11-12-18(32)28-22-21-23(30-24(26)29-22)31(17-27-21)19-14-15-25(6-3,35-19)16-34-20(33)13-8-5-2/h3,17,19H,4-5,7-16H2,1-2H3,(H,28,29,30,32)/t19-,25+/m1/s1
InChIKeyXOXBWPISONBLKG-CLOONOSVSA-N
XLogP4.68
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,5R)-2-ethynyl-5-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl pentanoate with MolForge

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Launch Full Analysis

Related Compounds

[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl octanoate
CID 162390748
14-[[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxy]-14-oxotetradecanoic acid
CID 155685207
[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl propanoate
CID 155685251
[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]oxolan-2-yl]methyl propanoate
CID 155685028
dodecyl [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-methyloxolan-2-yl]methyl carbonate
CID 158921400
[(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)-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
[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-[2-fluoro-6-(nonanoylamino)purin-9-yl]-2-(hydroxymethyl)-2-methyloxolan-3-yl] bicyclo[2.2.2]octane-1-carboxylate
CID 174095332
[(2R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methanol
CID 164595382

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-ethynyl-5-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl pentanoate?
The IUPAC name of [(2R,5R)-2-ethynyl-5-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl pentanoate (CID 167276139) is [(2R,5R)-2-ethynyl-5-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl pentanoate.
What is the SMILES notation for [(2R,5R)-2-ethynyl-5-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl pentanoate?
The canonical SMILES for [(2R,5R)-2-ethynyl-5-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl pentanoate is C#C[C@@]1(COC(=O)CCCC)CC[C@H](n2cnc3c(NC(=O)CCCCCCC)nc(F)nc32)O1.
What is the InChIKey of [(2R,5R)-2-ethynyl-5-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl pentanoate?
The InChIKey is XOXBWPISONBLKG-CLOONOSVSA-N. The full InChI is InChI=1S/C25H34FN5O4/c1-4-7-9-10-11-12-18(32)28-22-21-23(30-24(26)29-22)31(17-27-21)19-14-15-25(6-3,35-19)16-34-20(33)13-8-5-2/h3,17,19H,4-5,7-16H2,1-2H3,(H,28,29,30,32)/t19-,25+/m1/s1.
What are the key properties of [(2R,5R)-2-ethynyl-5-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl pentanoate?
[(2R,5R)-2-ethynyl-5-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl pentanoate has a molecular weight of 487.58 g/mol, XLogP of 4.68, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-ethynyl-5-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl pentanoate is sourced from PubChem (CID 167276139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).