2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenoxy]acetic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid

C111H102N20O26 — CID 160586345

About 2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenoxy]acetic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid

2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenoxy]acetic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid (PubChem CID 160586345) has the molecular formula C111H102N20O26 and a molecular weight of 2132.15 g/mol. Its IUPAC name is 2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenoxy]acetic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid.

Molecular Properties

• Compound Name: 2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenoxy]acetic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid
• PubChem CID: 160586345
• Molecular Formula: C111H102N20O26
• Molecular Weight: 2132.15 g/mol
• Exact Mass: 2130.73
• IUPAC Name: 2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenoxy]acetic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid
• SMILES: CCOc1cc(-c2ccc(O)c(OCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cccc(C[C@@H](O)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cccc(C[C@@H](OC)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cccc(C[C@H](O)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cccc(C[C@H](OC)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
• InChI: InChI=1S/2C23H22N4O5.2C22H20N4O5.C21H18N4O6/c2*1-3-32-17-11-15(14-6-4-5-13(9-14)10-18(31-2)23(29)30)7-8-16(17)20-26-21-19(22(28)27-20)24-12-25-21;2*1-2-31-17-10-14(13-5-3-4-12(8-13)9-16(27)22(29)30)6-7-15(17)19-25-20-18(21(28)26-19)23-11-24-20;1-2-30-15-7-11(12-4-6-14(26)16(8-12)31-9-17(27)28)3-5-13(15)19-24-20-18(21(29)25-19)22-10-23-20/h2*4-9,11-12,18H,3,10H2,1-2H3,(H,29,30)(H2,24,25,26,27,28);2*3-8,10-11,16,27H,2,9H2,1H3,(H,29,30)(H2,23,24,25,26,28);3-8,10,26H,2,9H2,1H3,(H,27,28)(H2,22,23,24,25,29)/t2*18-;2*16-;/m1010./s1
• InChIKey: RCLBMSSXTVFBPE-XQHSKVMPSA-N
• XLogP: 13.32
• TPSA: 693.18 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 31
• Rotatable Bonds: 37
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2132.15
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenoxy]acetic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid?

The IUPAC name of 2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenoxy]acetic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid (CID 160586345) is 2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenoxy]acetic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid.

What is the SMILES notation for 2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenoxy]acetic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid?

The canonical SMILES for 2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenoxy]acetic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid is CCOc1cc(-c2ccc(O)c(OCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cccc(C[C@@H](O)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cccc(C[C@@H](OC)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cccc(C[C@H](O)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cccc(C[C@H](OC)C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.

What is the InChIKey of 2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenoxy]acetic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid?

The InChIKey is RCLBMSSXTVFBPE-XQHSKVMPSA-N. The full InChI is InChI=1S/2C23H22N4O5.2C22H20N4O5.C21H18N4O6/c2*1-3-32-17-11-15(14-6-4-5-13(9-14)10-18(31-2)23(29)30)7-8-16(17)20-26-21-19(22(28)27-20)24-12-25-21;2*1-2-31-17-10-14(13-5-3-4-12(8-13)9-16(27)22(29)30)6-7-15(17)19-25-20-18(21(28)26-19)23-11-24-20;1-2-30-15-7-11(12-4-6-14(26)16(8-12)31-9-17(27)28)3-5-13(15)19-24-20-18(21(29)25-19)22-10-23-20/h2*4-9,11-12,18H,3,10H2,1-2H3,(H,29,30)(H2,24,25,26,27,28);2*3-8,10-11,16,27H,2,9H2,1H3,(H,29,30)(H2,23,24,25,26,28);3-8,10,26H,2,9H2,1H3,(H,27,28)(H2,22,23,24,25,29)/t2*18-;2*16-;/m1010./s1.

What are the key properties of 2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenoxy]acetic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid?

2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenoxy]acetic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid has a molecular weight of 2132.15 g/mol, XLogP of 13.32, 37 rotatable bonds, 18 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenoxy]acetic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-hydroxypropanoic acid;(2S)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid;(2R)-3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]-2-methoxypropanoic acid is sourced from PubChem (CID 160586345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).