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

C23H20F2N4O5 — CID 163956654

IUPAC(2R)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]butanoic acid
SMILESCCOc1cc(-c2cc(F)c(F)c(O[C@H](CC)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C23H20F2N4O5/c1-3-15(23(31)32)34-17-9-12(7-14(24)18(17)25)11-5-6-13(16(8-11)33-4-2)20-28-21-19(22(30)29-20)26-10-27-21/h5-10,15H,3-4H2,1-2H3,(H,31,32)(H2,26,27,28,29,30)/t15-/m1/s1
InChIKeyOQXSCUVNKPXSNZ-OAHLLOKOSA-N
MW470.43 g/mol
LogP3.90
Rot. Bonds8

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

(2R)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]butanoic acid (PubChem CID 163956654) has the molecular formula C23H20F2N4O5 and a molecular weight of 470.43 g/mol. Its IUPAC name is (2R)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]butanoic acid
PubChem CID163956654
Molecular FormulaC23H20F2N4O5
Molecular Weight470.43 g/mol
Exact Mass470.14
IUPAC Name(2R)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]butanoic acid
SMILESCCOc1cc(-c2cc(F)c(F)c(O[C@H](CC)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C23H20F2N4O5/c1-3-15(23(31)32)34-17-9-12(7-14(24)18(17)25)11-5-6-13(16(8-11)33-4-2)20-28-21-19(22(30)29-20)26-10-27-21/h5-10,15H,3-4H2,1-2H3,(H,31,32)(H2,26,27,28,29,30)/t15-/m1/s1
InChIKeyOQXSCUVNKPXSNZ-OAHLLOKOSA-N
XLogP3.90
TPSA130.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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]butanoic acid?
The IUPAC name of (2R)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]butanoic acid (CID 163956654) is (2R)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]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]butanoic acid?
The canonical SMILES for (2R)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]butanoic acid is CCOc1cc(-c2cc(F)c(F)c(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]butanoic acid?
The InChIKey is OQXSCUVNKPXSNZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H20F2N4O5/c1-3-15(23(31)32)34-17-9-12(7-14(24)18(17)25)11-5-6-13(16(8-11)33-4-2)20-28-21-19(22(30)29-20)26-10-27-21/h5-10,15H,3-4H2,1-2H3,(H,31,32)(H2,26,27,28,29,30)/t15-/m1/s1.
What are the key properties of (2R)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]butanoic acid?
(2R)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]butanoic acid has a molecular weight of 470.43 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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]butanoic acid is sourced from PubChem (CID 163956654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).