2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-3-hydroxybenzoic acid;2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxybenzoic acid

C103H84F3N21O21 — CID 157313761

About 2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-3-hydroxybenzoic acid;2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxybenzoic acid

2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-3-hydroxybenzoic acid;2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxybenzoic acid (PubChem CID 157313761) has the molecular formula C103H84F3N21O21 and a molecular weight of 2008.92 g/mol. Its IUPAC name is 2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-3-hydroxybenzoic acid;2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-3-hydroxybenzoic acid;2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxybenzoic acid
• PubChem CID: 157313761
• Molecular Formula: C103H84F3N21O21
• Molecular Weight: 2008.92 g/mol
• Exact Mass: 2007.61
• IUPAC Name: 2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-3-hydroxybenzoic acid;2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxybenzoic acid
• SMILES: CCOc1cc(-c2cc(F)c(O)c(F)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(C(=O)O)c(F)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(C(=O)O)c(N)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(C(=O)O)c(OC)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.O=C(O)c1ccc(-c2ccc(-c3nc4nc[nH]c4c(=O)[nH]3)c(OC3CCCC3)c2)c(O)c1
• InChI: InChI=1S/C23H20N4O5.C21H18N4O5.C20H15FN4O4.C20H17N5O4.C19H14F2N4O3/c28-17-9-13(23(30)31)6-7-15(17)12-5-8-16(18(10-12)32-14-3-1-2-4-14)20-26-21-19(22(29)27-20)24-11-25-21;1-3-30-16-9-12(11-5-7-14(21(27)28)15(8-11)29-2)4-6-13(16)18-24-19-17(20(26)25-18)22-10-23-19;2*1-2-29-15-8-11(10-3-5-12(20(27)28)14(21)7-10)4-6-13(15)17-24-18-16(19(26)25-17)22-9-23-18;1-2-28-14-7-9(10-5-12(20)16(26)13(21)6-10)3-4-11(14)17-24-18-15(19(27)25-17)22-8-23-18/h5-11,14,28H,1-4H2,(H,30,31)(H2,24,25,26,27,29);4-10H,3H2,1-2H3,(H,27,28)(H2,22,23,24,25,26);3-9H,2H2,1H3,(H,27,28)(H2,22,23,24,25,26);3-9H,2,21H2,1H3,(H,27,28)(H2,22,23,24,25,26);3-8,26H,2H2,1H3,(H2,22,23,24,25,27)
• InChIKey: BDIRALCBHONRNR-UHFFFAOYSA-N
• XLogP: 16.03
• TPSA: 643.21 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2008.92
LogP ≤ 5	16.03
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-3-hydroxybenzoic acid;2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxybenzoic acid?

The IUPAC name of 2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-3-hydroxybenzoic acid;2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxybenzoic acid (CID 157313761) is 2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-3-hydroxybenzoic acid;2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxybenzoic acid.

What is the SMILES notation for 2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-3-hydroxybenzoic acid;2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxybenzoic acid?

The canonical SMILES for 2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-3-hydroxybenzoic acid;2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxybenzoic acid is CCOc1cc(-c2cc(F)c(O)c(F)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(C(=O)O)c(F)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(C(=O)O)c(N)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(C(=O)O)c(OC)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.O=C(O)c1ccc(-c2ccc(-c3nc4nc[nH]c4c(=O)[nH]3)c(OC3CCCC3)c2)c(O)c1.

What is the InChIKey of 2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-3-hydroxybenzoic acid;2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxybenzoic acid?

The InChIKey is BDIRALCBHONRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5.C21H18N4O5.C20H15FN4O4.C20H17N5O4.C19H14F2N4O3/c28-17-9-13(23(30)31)6-7-15(17)12-5-8-16(18(10-12)32-14-3-1-2-4-14)20-26-21-19(22(29)27-20)24-11-25-21;1-3-30-16-9-12(11-5-7-14(21(27)28)15(8-11)29-2)4-6-13(16)18-24-19-17(20(26)25-18)22-10-23-19;2*1-2-29-15-8-11(10-3-5-12(20(27)28)14(21)7-10)4-6-13(15)17-24-18-16(19(26)25-17)22-9-23-18;1-2-28-14-7-9(10-5-12(20)16(26)13(21)6-10)3-4-11(14)17-24-18-15(19(27)25-17)22-8-23-18/h5-11,14,28H,1-4H2,(H,30,31)(H2,24,25,26,27,29);4-10H,3H2,1-2H3,(H,27,28)(H2,22,23,24,25,26);3-9H,2H2,1H3,(H,27,28)(H2,22,23,24,25,26);3-9H,2,21H2,1H3,(H,27,28)(H2,22,23,24,25,26);3-8,26H,2H2,1H3,(H2,22,23,24,25,27).

What are the key properties of 2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-3-hydroxybenzoic acid;2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxybenzoic acid?

2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-3-hydroxybenzoic acid;2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxybenzoic acid has a molecular weight of 2008.92 g/mol, XLogP of 16.03, 25 rotatable bonds, 17 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;4-[3-cyclopentyloxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-3-hydroxybenzoic acid;2-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid;4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-methoxybenzoic acid is sourced from PubChem (CID 157313761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).