(2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyphenoxy]butanoic acid

C22H21N5O6 — CID 154610023

About (2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyphenoxy]butanoic acid

(2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyphenoxy]butanoic acid (PubChem CID 154610023) has the molecular formula C22H21N5O6 and a molecular weight of 451.44 g/mol. Its IUPAC name is (2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyphenoxy]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyphenoxy]butanoic acid
• PubChem CID: 154610023
• Molecular Formula: C22H21N5O6
• Molecular Weight: 451.44 g/mol
• Exact Mass: 451.15
• IUPAC Name: (2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyphenoxy]butanoic acid
• SMILES: CCOc1cc(-c2cc(O)cc(O[C@@H](CC)C(=O)O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
• InChI: InChI=1S/C22H21N5O6/c1-3-16(22(30)31)33-14-8-12(7-13(28)10-14)11-5-6-15(17(9-11)32-4-2)19-23-20-18(21(29)24-19)25-27-26-20/h5-10,16,28H,3-4H2,1-2H3,(H,30,31)(H2,23,24,25,26,27,29)/t16-/m0/s1
• InChIKey: CFDATEBHCHFRCJ-INIZCTEOSA-N
• XLogP: 2.72
• TPSA: 163.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.44
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyphenoxy]butanoic acid?

The IUPAC name of (2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyphenoxy]butanoic acid (CID 154610023) is (2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyphenoxy]butanoic acid.

What is the SMILES notation for (2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyphenoxy]butanoic acid?

The canonical SMILES for (2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyphenoxy]butanoic acid is CCOc1cc(-c2cc(O)cc(O[C@@H](CC)C(=O)O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1.

What is the InChIKey of (2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyphenoxy]butanoic acid?

The InChIKey is CFDATEBHCHFRCJ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21N5O6/c1-3-16(22(30)31)33-14-8-12(7-13(28)10-14)11-5-6-15(17(9-11)32-4-2)19-23-20-18(21(29)24-19)25-27-26-20/h5-10,16,28H,3-4H2,1-2H3,(H,30,31)(H2,23,24,25,26,27,29)/t16-/m0/s1.

What are the key properties of (2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyphenoxy]butanoic acid?

(2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyphenoxy]butanoic acid has a molecular weight of 451.44 g/mol, XLogP of 2.72, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyphenoxy]butanoic acid is sourced from PubChem (CID 154610023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).