4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoic acid

C11H15N4O4+ — CID 74691330

IUPAC4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoic acid
SMILESCN1C(=O)N(CCCC(=O)O)C(=O)C2C1=NC=[N+]2C
InChIInChI=1S/C11H14N4O4/c1-13-6-12-9-8(13)10(18)15(11(19)14(9)2)5-3-4-7(16)17/h6,8H,3-5H2,1-2H3/p+1
InChIKeyWFZQTXWRJDOYMG-UHFFFAOYSA-O
MW267.26 g/mol
LogP-0.80
Rot. Bonds4

About 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoic acid

4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoic acid (PubChem CID 74691330) has the molecular formula C11H15N4O4+ and a molecular weight of 267.26 g/mol. Its IUPAC name is 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoic acid
PubChem CID74691330
Molecular FormulaC11H15N4O4+
Molecular Weight267.26 g/mol
Exact Mass267.11
IUPAC Name4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoic acid
SMILESCN1C(=O)N(CCCC(=O)O)C(=O)C2C1=NC=[N+]2C
InChIInChI=1S/C11H14N4O4/c1-13-6-12-9-8(13)10(18)15(11(19)14(9)2)5-3-4-7(16)17/h6,8H,3-5H2,1-2H3/p+1
InChIKeyWFZQTXWRJDOYMG-UHFFFAOYSA-O
XLogP-0.80
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)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

Related Compounds

2-(3,4,7-trimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid
CID 155600045
Theophyllineacetic acid;Theophylline-7-acetic acid
CID 71304748
3-(8-amino-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanoic acid
CID 73187981
4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butyl acetate
CID 73503443
sodium 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate
CID 74085567
3-(3,7-Dibutyl-2,6-dioxo-4,5-dihydropurin-8-yl)propanoic acid
CID 74570315
1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-carboxylic acid
CID 76502683
2-(8-chloro-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid
CID 76844562
ethyl 4-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)butanoate
CID 76845752
ethyl 4-(8-chloro-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)butanoate
CID 76845753
ethyl 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoate
CID 77068674
3-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanoic acid
CID 77520302

Frequently Asked Questions

What is the IUPAC name of 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoic acid?
The IUPAC name of 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoic acid (CID 74691330) is 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoic acid.
What is the SMILES notation for 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoic acid?
The canonical SMILES for 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoic acid is CN1C(=O)N(CCCC(=O)O)C(=O)C2C1=NC=[N+]2C.
What is the InChIKey of 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoic acid?
The InChIKey is WFZQTXWRJDOYMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H14N4O4/c1-13-6-12-9-8(13)10(18)15(11(19)14(9)2)5-3-4-7(16)17/h6,8H,3-5H2,1-2H3/p+1.
What are the key properties of 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoic acid?
4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoic acid has a molecular weight of 267.26 g/mol, XLogP of -0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoic acid is sourced from PubChem (CID 74691330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).