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

C22H20N4O5 — CID 157470703

IUPAC3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenyl]propanoic acid
SMILESCCOc1cc(-c2ccc(O)c(CCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C22H20N4O5/c1-2-31-17-10-13(12-4-7-16(27)14(9-12)5-8-18(28)29)3-6-15(17)20-25-21-19(22(30)26-20)23-11-24-21/h3-4,6-7,9-11,27H,2,5,8H2,1H3,(H,28,29)(H2,23,24,25,26,30)
InChIKeyMPCMNDVQJHUGHY-UHFFFAOYSA-N
MW420.43 g/mol
LogP3.10
Rot. Bonds7

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

3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenyl]propanoic acid (PubChem CID 157470703) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenyl]propanoic acid
PubChem CID157470703
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Name3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenyl]propanoic acid
SMILESCCOc1cc(-c2ccc(O)c(CCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C22H20N4O5/c1-2-31-17-10-13(12-4-7-16(27)14(9-12)5-8-18(28)29)3-6-15(17)20-25-21-19(22(30)26-20)23-11-24-21/h3-4,6-7,9-11,27H,2,5,8H2,1H3,(H,28,29)(H2,23,24,25,26,30)
InChIKeyMPCMNDVQJHUGHY-UHFFFAOYSA-N
XLogP3.10
TPSA141.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenyl]propanoic acid?
The IUPAC name of 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenyl]propanoic acid (CID 157470703) is 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenyl]propanoic acid.
What is the SMILES notation for 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenyl]propanoic acid?
The canonical SMILES for 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenyl]propanoic acid is CCOc1cc(-c2ccc(O)c(CCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenyl]propanoic acid?
The InChIKey is MPCMNDVQJHUGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-2-31-17-10-13(12-4-7-16(27)14(9-12)5-8-18(28)29)3-6-15(17)20-25-21-19(22(30)26-20)23-11-24-21/h3-4,6-7,9-11,27H,2,5,8H2,1H3,(H,28,29)(H2,23,24,25,26,30).
What are the key properties of 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenyl]propanoic acid?
3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenyl]propanoic acid has a molecular weight of 420.43 g/mol, XLogP of 3.10, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 157470703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).