[(2R,3S)-3-(4-cyclohexylbutanoyloxy)-2-ethynyl-4-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate

C39H54FN5O6 — CID 170069700

IUPAC[(2R,3S)-3-(4-cyclohexylbutanoyloxy)-2-ethynyl-4-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate
SMILESC#C[C@]1(COC(=O)C23CCC(CC2)CC3)OCC(n2cnc3c(NC(=O)CCCCCCC)nc(F)nc32)[C@@H]1OC(=O)CCCC1CCCCC1
InChIInChI=1S/C39H54FN5O6/c1-3-5-6-7-11-16-30(46)42-34-32-35(44-37(40)43-34)45(26-41-32)29-24-50-39(4-2,25-49-36(48)38-21-18-28(19-22-38)20-23-38)33(29)51-31(47)17-12-15-27-13-9-8-10-14-27/h2,26-29,33H,3,5-25H2,1H3,(H,42,43,44,46)/t28?,29?,33-,38?,39+/m0/s1
InChIKeyHCTUDKAZTZNKQK-LHIWXVGRSA-N
MW707.89 g/mol
LogP7.38
Rot. Bonds16

About [(2R,3S)-3-(4-cyclohexylbutanoyloxy)-2-ethynyl-4-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate

[(2R,3S)-3-(4-cyclohexylbutanoyloxy)-2-ethynyl-4-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 170069700) has the molecular formula C39H54FN5O6 and a molecular weight of 707.89 g/mol. Its IUPAC name is [(2R,3S)-3-(4-cyclohexylbutanoyloxy)-2-ethynyl-4-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Name[(2R,3S)-3-(4-cyclohexylbutanoyloxy)-2-ethynyl-4-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate
PubChem CID170069700
Molecular FormulaC39H54FN5O6
Molecular Weight707.89 g/mol
Exact Mass707.41
IUPAC Name[(2R,3S)-3-(4-cyclohexylbutanoyloxy)-2-ethynyl-4-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate
SMILESC#C[C@]1(COC(=O)C23CCC(CC2)CC3)OCC(n2cnc3c(NC(=O)CCCCCCC)nc(F)nc32)[C@@H]1OC(=O)CCCC1CCCCC1
InChIInChI=1S/C39H54FN5O6/c1-3-5-6-7-11-16-30(46)42-34-32-35(44-37(40)43-34)45(26-41-32)29-24-50-39(4-2,25-49-36(48)38-21-18-28(19-22-38)20-23-38)33(29)51-31(47)17-12-15-27-13-9-8-10-14-27/h2,26-29,33H,3,5-25H2,1H3,(H,42,43,44,46)/t28?,29?,33-,38?,39+/m0/s1
InChIKeyHCTUDKAZTZNKQK-LHIWXVGRSA-N
XLogP7.38
TPSA134.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.89
LogP ≤ 57.38
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(4-cyclohexylbutanoyloxy)-2-ethynyl-4-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of [(2R,3S)-3-(4-cyclohexylbutanoyloxy)-2-ethynyl-4-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate (CID 170069700) is [(2R,3S)-3-(4-cyclohexylbutanoyloxy)-2-ethynyl-4-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for [(2R,3S)-3-(4-cyclohexylbutanoyloxy)-2-ethynyl-4-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for [(2R,3S)-3-(4-cyclohexylbutanoyloxy)-2-ethynyl-4-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate is C#C[C@]1(COC(=O)C23CCC(CC2)CC3)OCC(n2cnc3c(NC(=O)CCCCCCC)nc(F)nc32)[C@@H]1OC(=O)CCCC1CCCCC1.
What is the InChIKey of [(2R,3S)-3-(4-cyclohexylbutanoyloxy)-2-ethynyl-4-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is HCTUDKAZTZNKQK-LHIWXVGRSA-N. The full InChI is InChI=1S/C39H54FN5O6/c1-3-5-6-7-11-16-30(46)42-34-32-35(44-37(40)43-34)45(26-41-32)29-24-50-39(4-2,25-49-36(48)38-21-18-28(19-22-38)20-23-38)33(29)51-31(47)17-12-15-27-13-9-8-10-14-27/h2,26-29,33H,3,5-25H2,1H3,(H,42,43,44,46)/t28?,29?,33-,38?,39+/m0/s1.
What are the key properties of [(2R,3S)-3-(4-cyclohexylbutanoyloxy)-2-ethynyl-4-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate?
[(2R,3S)-3-(4-cyclohexylbutanoyloxy)-2-ethynyl-4-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 707.89 g/mol, XLogP of 7.38, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-(4-cyclohexylbutanoyloxy)-2-ethynyl-4-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 170069700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).