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

C22H25N5O5 — CID 54455470

IUPAC6-oxo-6-[3-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]hexanoic acid
SMILESCn1c(=O)c2c(nc(C=Cc3cccc(NC(=O)CCCCC(=O)O)c3)n2C)n(C)c1=O
InChIInChI=1S/C22H25N5O5/c1-25-16(24-20-19(25)21(31)27(3)22(32)26(20)2)12-11-14-7-6-8-15(13-14)23-17(28)9-4-5-10-18(29)30/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,23,28)(H,29,30)
InChIKeyWXWZEQBQYRYTDC-UHFFFAOYSA-N
MW439.47 g/mol
LogP1.72
Rot. Bonds8

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

6-oxo-6-[3-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]hexanoic acid (PubChem CID 54455470) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 6-oxo-6-[3-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]hexanoic acid.

Molecular Properties

Compound Name6-oxo-6-[3-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]hexanoic acid
PubChem CID54455470
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Name6-oxo-6-[3-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]hexanoic acid
SMILESCn1c(=O)c2c(nc(C=Cc3cccc(NC(=O)CCCCC(=O)O)c3)n2C)n(C)c1=O
InChIInChI=1S/C22H25N5O5/c1-25-16(24-20-19(25)21(31)27(3)22(32)26(20)2)12-11-14-7-6-8-15(13-14)23-17(28)9-4-5-10-18(29)30/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,23,28)(H,29,30)
InChIKeyWXWZEQBQYRYTDC-UHFFFAOYSA-N
XLogP1.72
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-6-[3-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]hexanoic acid?
The IUPAC name of 6-oxo-6-[3-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]hexanoic acid (CID 54455470) is 6-oxo-6-[3-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]hexanoic acid.
What is the SMILES notation for 6-oxo-6-[3-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]hexanoic acid?
The canonical SMILES for 6-oxo-6-[3-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]hexanoic acid is Cn1c(=O)c2c(nc(C=Cc3cccc(NC(=O)CCCCC(=O)O)c3)n2C)n(C)c1=O.
What is the InChIKey of 6-oxo-6-[3-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]hexanoic acid?
The InChIKey is WXWZEQBQYRYTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-25-16(24-20-19(25)21(31)27(3)22(32)26(20)2)12-11-14-7-6-8-15(13-14)23-17(28)9-4-5-10-18(29)30/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,23,28)(H,29,30).
What are the key properties of 6-oxo-6-[3-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]hexanoic acid?
6-oxo-6-[3-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]hexanoic acid has a molecular weight of 439.47 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-6-[3-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]anilino]hexanoic acid is sourced from PubChem (CID 54455470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).