(2R)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2R)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenoxy]butanoic acid

C111H96F6N20O26 — CID 160761504

IUPAC(2R)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2R)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenoxy]butanoic acid
SMILESCCOc1cc(-c2cc(F)c(F)c(O[C@@H](C)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cc(F)c(F)c(O[C@H](C)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cc(F)cc(O[C@@H](C)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cc(F)cc(O[C@H](C)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cc(O)cc(O[C@@H](CC)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C23H22N4O6.2C22H18F2N4O5.2C22H19FN4O5/c1-3-17(23(30)31)33-15-8-13(7-14(28)10-15)12-5-6-16(18(9-12)32-4-2)20-26-21-19(22(29)27-20)24-11-25-21;2*1-3-32-15-7-11(12-6-14(23)17(24)16(8-12)33-10(2)22(30)31)4-5-13(15)19-27-20-18(21(29)28-19)25-9-26-20;2*1-3-31-17-8-12(13-6-14(23)9-15(7-13)32-11(2)22(29)30)4-5-16(17)19-26-20-18(21(28)27-19)24-10-25-20/h5-11,17,28H,3-4H2,1-2H3,(H,30,31)(H2,24,25,26,27,29);2*4-10H,3H2,1-2H3,(H,30,31)(H2,25,26,27,28,29);2*4-11H,3H2,1-2H3,(H,29,30)(H2,24,25,26,27,28)/t17-;2*10-;2*11-/m01010/s1
InChIKeyRYDAOHSNNDGOHA-HBJOTUNFSA-N
MW2240.09 g/mol
LogP17.08
Rot. Bonds36

About (2R)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2R)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenoxy]butanoic acid

(2R)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2R)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenoxy]butanoic acid (PubChem CID 160761504) has the molecular formula C111H96F6N20O26 and a molecular weight of 2240.09 g/mol. Its IUPAC name is (2R)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2R)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenoxy]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2R)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenoxy]butanoic acid
PubChem CID160761504
Molecular FormulaC111H96F6N20O26
Molecular Weight2240.09 g/mol
Exact Mass2238.67
IUPAC Name(2R)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2R)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenoxy]butanoic acid
SMILESCCOc1cc(-c2cc(F)c(F)c(O[C@@H](C)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cc(F)c(F)c(O[C@H](C)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cc(F)cc(O[C@@H](C)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cc(F)cc(O[C@H](C)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cc(O)cc(O[C@@H](CC)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C23H22N4O6.2C22H18F2N4O5.2C22H19FN4O5/c1-3-17(23(30)31)33-15-8-13(7-14(28)10-15)12-5-6-16(18(9-12)32-4-2)20-26-21-19(22(29)27-20)24-11-25-21;2*1-3-32-15-7-11(12-6-14(23)17(24)16(8-12)33-10(2)22(30)31)4-5-13(15)19-27-20-18(21(29)28-19)25-9-26-20;2*1-3-31-17-8-12(13-6-14(23)9-15(7-13)32-11(2)22(29)30)4-5-16(17)19-26-20-18(21(28)27-19)24-10-25-20/h5-11,17,28H,3-4H2,1-2H3,(H,30,31)(H2,24,25,26,27,29);2*4-10H,3H2,1-2H3,(H,30,31)(H2,25,26,27,28,29);2*4-11H,3H2,1-2H3,(H,29,30)(H2,24,25,26,27,28)/t17-;2*10-;2*11-/m01010/s1
InChIKeyRYDAOHSNNDGOHA-HBJOTUNFSA-N
XLogP17.08
TPSA671.18 Ų
H-Bond Donors16
H-Bond Acceptors31
Rotatable Bonds36
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002240.09
LogP ≤ 517.08
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1031

Analyze (2R)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2R)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenoxy]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2R)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenoxy]butanoic acid?
The IUPAC name of (2R)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2R)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenoxy]butanoic acid (CID 160761504) is (2R)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2R)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenoxy]butanoic acid.
What is the SMILES notation for (2R)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2R)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenoxy]butanoic acid?
The canonical SMILES for (2R)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2R)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenoxy]butanoic acid is CCOc1cc(-c2cc(F)c(F)c(O[C@@H](C)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cc(F)c(F)c(O[C@H](C)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cc(F)cc(O[C@@H](C)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cc(F)cc(O[C@H](C)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cc(O)cc(O[C@@H](CC)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of (2R)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2R)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenoxy]butanoic acid?
The InChIKey is RYDAOHSNNDGOHA-HBJOTUNFSA-N. The full InChI is InChI=1S/C23H22N4O6.2C22H18F2N4O5.2C22H19FN4O5/c1-3-17(23(30)31)33-15-8-13(7-14(28)10-15)12-5-6-16(18(9-12)32-4-2)20-26-21-19(22(29)27-20)24-11-25-21;2*1-3-32-15-7-11(12-6-14(23)17(24)16(8-12)33-10(2)22(30)31)4-5-13(15)19-27-20-18(21(29)28-19)25-9-26-20;2*1-3-31-17-8-12(13-6-14(23)9-15(7-13)32-11(2)22(29)30)4-5-16(17)19-26-20-18(21(28)27-19)24-10-25-20/h5-11,17,28H,3-4H2,1-2H3,(H,30,31)(H2,24,25,26,27,29);2*4-10H,3H2,1-2H3,(H,30,31)(H2,25,26,27,28,29);2*4-11H,3H2,1-2H3,(H,29,30)(H2,24,25,26,27,28)/t17-;2*10-;2*11-/m01010/s1.
What are the key properties of (2R)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2R)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenoxy]butanoic acid?
(2R)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2R)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenoxy]butanoic acid has a molecular weight of 2240.09 g/mol, XLogP of 17.08, 36 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2R)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid;(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-hydroxyphenoxy]butanoic acid is sourced from PubChem (CID 160761504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).