[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

C41H56FN5O7 — CID 150358778

IUPAC[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESC#C[C@]1(CO)O[C@@H](n2cnc3c(NC(=O)CCCCCCCCCCCCC)nc(F)nc32)C[C@@H]1OC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O
InChIInChI=1S/C41H56FN5O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-32(50)44-37-36-38(46-39(42)45-37)47(26-43-36)33-23-31(41(9-2,25-48)54-33)53-34(51)24-40(6,7)35-28(4)21-27(3)22-30(35)52-29(5)49/h2,21-22,26,31,33,48H,8,10-20,23-25H2,1,3-7H3,(H,44,45,46,50)/t31-,33+,41+/m0/s1
InChIKeyGVGXMDOQWUZEQU-JBSZOPFESA-N
MW749.92 g/mol
LogP7.71
Rot. Bonds20

About [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (PubChem CID 150358778) has the molecular formula C41H56FN5O7 and a molecular weight of 749.92 g/mol. Its IUPAC name is [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
PubChem CID150358778
Molecular FormulaC41H56FN5O7
Molecular Weight749.92 g/mol
Exact Mass749.42
IUPAC Name[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESC#C[C@]1(CO)O[C@@H](n2cnc3c(NC(=O)CCCCCCCCCCCCC)nc(F)nc32)C[C@@H]1OC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O
InChIInChI=1S/C41H56FN5O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-32(50)44-37-36-38(46-39(42)45-37)47(26-43-36)33-23-31(41(9-2,25-48)54-33)53-34(51)24-40(6,7)35-28(4)21-27(3)22-30(35)52-29(5)49/h2,21-22,26,31,33,48H,8,10-20,23-25H2,1,3-7H3,(H,44,45,46,50)/t31-,33+,41+/m0/s1
InChIKeyGVGXMDOQWUZEQU-JBSZOPFESA-N
XLogP7.71
TPSA154.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.92
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The IUPAC name of [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (CID 150358778) is [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.
What is the SMILES notation for [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The canonical SMILES for [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is C#C[C@]1(CO)O[C@@H](n2cnc3c(NC(=O)CCCCCCCCCCCCC)nc(F)nc32)C[C@@H]1OC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O.
What is the InChIKey of [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The InChIKey is GVGXMDOQWUZEQU-JBSZOPFESA-N. The full InChI is InChI=1S/C41H56FN5O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-32(50)44-37-36-38(46-39(42)45-37)47(26-43-36)33-23-31(41(9-2,25-48)54-33)53-34(51)24-40(6,7)35-28(4)21-27(3)22-30(35)52-29(5)49/h2,21-22,26,31,33,48H,8,10-20,23-25H2,1,3-7H3,(H,44,45,46,50)/t31-,33+,41+/m0/s1.
What are the key properties of [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate has a molecular weight of 749.92 g/mol, XLogP of 7.71, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is sourced from PubChem (CID 150358778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).