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

C22H18F2N4O5 — CID 160618974

IUPAC(2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid
SMILESCCOc1cc(-c2cc(F)c(F)c(O[C@@H](C)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C22H18F2N4O5/c1-3-32-15-7-11(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/h4-10H,3H2,1-2H3,(H,30,31)(H2,25,26,27,28,29)/t10-/m0/s1
InChIKeyYFAMWXSHYAHMNO-JTQLQIEISA-N
MW456.41 g/mol
LogP3.51
Rot. Bonds7

About (2S)-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 (PubChem CID 160618974) has the molecular formula C22H18F2N4O5 and a molecular weight of 456.41 g/mol. Its IUPAC name is (2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid
PubChem CID160618974
Molecular FormulaC22H18F2N4O5
Molecular Weight456.41 g/mol
Exact Mass456.12
IUPAC Name(2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid
SMILESCCOc1cc(-c2cc(F)c(F)c(O[C@@H](C)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C22H18F2N4O5/c1-3-32-15-7-11(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/h4-10H,3H2,1-2H3,(H,30,31)(H2,25,26,27,28,29)/t10-/m0/s1
InChIKeyYFAMWXSHYAHMNO-JTQLQIEISA-N
XLogP3.51
TPSA130.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid?
The IUPAC name of (2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid (CID 160618974) is (2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid is CCOc1cc(-c2cc(F)c(F)c(O[C@@H](C)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid?
The InChIKey is YFAMWXSHYAHMNO-JTQLQIEISA-N. The full InChI is InChI=1S/C22H18F2N4O5/c1-3-32-15-7-11(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/h4-10H,3H2,1-2H3,(H,30,31)(H2,25,26,27,28,29)/t10-/m0/s1.
What are the key properties of (2S)-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 has a molecular weight of 456.41 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid is sourced from PubChem (CID 160618974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).