4-oxo-4-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]butanoic acid

C20H21N5O5 — CID 5378758

IUPAC4-oxo-4-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]butanoic acid
SMILESCn1c(=O)c2c(nc(/C=C/c3cccc(NC(=O)CCC(=O)O)c3)n2C)n(C)c1=O
InChIInChI=1S/C20H21N5O5/c1-23-14(22-18-17(23)19(29)25(3)20(30)24(18)2)8-7-12-5-4-6-13(11-12)21-15(26)9-10-16(27)28/h4-8,11H,9-10H2,1-3H3,(H,21,26)(H,27,28)/b8-7+
InChIKeyJPNMOUGHIUTCRP-BQYQJAHWSA-N
MW411.42 g/mol
LogP0.94
Rot. Bonds6

About 4-oxo-4-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]butanoic acid

4-oxo-4-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]butanoic acid (PubChem CID 5378758) has the molecular formula C20H21N5O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is 4-oxo-4-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]butanoic acid
PubChem CID5378758
Molecular FormulaC20H21N5O5
Molecular Weight411.42 g/mol
Exact Mass411.15
IUPAC Name4-oxo-4-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]butanoic acid
SMILESCn1c(=O)c2c(nc(/C=C/c3cccc(NC(=O)CCC(=O)O)c3)n2C)n(C)c1=O
InChIInChI=1S/C20H21N5O5/c1-23-14(22-18-17(23)19(29)25(3)20(30)24(18)2)8-7-12-5-4-6-13(11-12)21-15(26)9-10-16(27)28/h4-8,11H,9-10H2,1-3H3,(H,21,26)(H,27,28)/b8-7+
InChIKeyJPNMOUGHIUTCRP-BQYQJAHWSA-N
XLogP0.94
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-oxo-4-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]butanoic 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 4-oxo-4-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]butanoic acid?
The IUPAC name of 4-oxo-4-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]butanoic acid (CID 5378758) is 4-oxo-4-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]butanoic acid?
The canonical SMILES for 4-oxo-4-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]butanoic acid is Cn1c(=O)c2c(nc(/C=C/c3cccc(NC(=O)CCC(=O)O)c3)n2C)n(C)c1=O.
What is the InChIKey of 4-oxo-4-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]butanoic acid?
The InChIKey is JPNMOUGHIUTCRP-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H21N5O5/c1-23-14(22-18-17(23)19(29)25(3)20(30)24(18)2)8-7-12-5-4-6-13(11-12)21-15(26)9-10-16(27)28/h4-8,11H,9-10H2,1-3H3,(H,21,26)(H,27,28)/b8-7+.
What are the key properties of 4-oxo-4-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]butanoic acid?
4-oxo-4-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]butanoic acid has a molecular weight of 411.42 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[3-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]butanoic acid is sourced from PubChem (CID 5378758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).