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

C22H19FN4O5 — CID 160618972

IUPAC(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid
SMILESCCOc1cc(-c2cc(F)cc(O[C@@H](C)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C22H19FN4O5/c1-3-31-17-8-12(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/h4-11H,3H2,1-2H3,(H,29,30)(H2,24,25,26,27,28)/t11-/m0/s1
InChIKeyKPPQJUHTQYALSU-NSHDSACASA-N
MW438.42 g/mol
LogP3.37
Rot. Bonds7

About (2S)-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-fluorophenoxy]propanoic acid (PubChem CID 160618972) has the molecular formula C22H19FN4O5 and a molecular weight of 438.42 g/mol. Its IUPAC name is (2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid
PubChem CID160618972
Molecular FormulaC22H19FN4O5
Molecular Weight438.42 g/mol
Exact Mass438.13
IUPAC Name(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid
SMILESCCOc1cc(-c2cc(F)cc(O[C@@H](C)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C22H19FN4O5/c1-3-31-17-8-12(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/h4-11H,3H2,1-2H3,(H,29,30)(H2,24,25,26,27,28)/t11-/m0/s1
InChIKeyKPPQJUHTQYALSU-NSHDSACASA-N
XLogP3.37
TPSA130.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-(2-Propoxyphenyl)-6-purinone
CID 135529458
7-[(2-ethoxyphenyl)methyl]-2-(3-fluorophenyl)-1H-purin-6-one
CID 135401116
2-(2-fluorophenyl)-7-[(3-methoxy-2-methylphenyl)methyl]-1H-purin-6-one
CID 135401117
7-[(3-butoxyphenyl)methyl]-2-(2-fluorophenyl)-1H-purin-6-one
CID 135404915
2-[4-(3,5-Difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one
CID 157313762
4-[3-Ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid
CID 157313763
5-[3-Ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid
CID 157813526
3-[3-Ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid
CID 157952529
(2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorophenoxy]propanoic acid
CID 158062135
(2R)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorophenoxy]propanoic acid
CID 158062136
(2R)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid
CID 160618973
(2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid
CID 160618974

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid?
The IUPAC name of (2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid (CID 160618972) is (2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid is CCOc1cc(-c2cc(F)cc(O[C@@H](C)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid?
The InChIKey is KPPQJUHTQYALSU-NSHDSACASA-N. The full InChI is InChI=1S/C22H19FN4O5/c1-3-31-17-8-12(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/h4-11H,3H2,1-2H3,(H,29,30)(H2,24,25,26,27,28)/t11-/m0/s1.
What are the key properties of (2S)-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-fluorophenoxy]propanoic acid has a molecular weight of 438.42 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid is sourced from PubChem (CID 160618972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).