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

C13H19N4O4+ — CID 78070185

IUPAC4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-2-ethylbutanoic acid
SMILESCCC(CCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O)C(=O)O
InChIInChI=1S/C13H18N4O4/c1-4-8(12(19)20)5-6-17-11(18)9-10(14-7-15(9)2)16(3)13(17)21/h7-9H,4-6H2,1-3H3/p+1
InChIKeyXKMVMBFCWLDYTD-UHFFFAOYSA-O
MW295.32 g/mol
LogP-0.17
Rot. Bonds5

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

4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-2-ethylbutanoic acid (PubChem CID 78070185) has the molecular formula C13H19N4O4+ and a molecular weight of 295.32 g/mol. Its IUPAC name is 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-2-ethylbutanoic acid.

Molecular Properties

Compound Name4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-2-ethylbutanoic acid
PubChem CID78070185
Molecular FormulaC13H19N4O4+
Molecular Weight295.32 g/mol
Exact Mass295.14
IUPAC Name4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-2-ethylbutanoic acid
SMILESCCC(CCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O)C(=O)O
InChIInChI=1S/C13H18N4O4/c1-4-8(12(19)20)5-6-17-11(18)9-10(14-7-15(9)2)16(3)13(17)21/h7-9H,4-6H2,1-3H3/p+1
InChIKeyXKMVMBFCWLDYTD-UHFFFAOYSA-O
XLogP-0.17
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,7-Dibutyl-2,6-dioxo-4,5-dihydropurin-8-yl)propanoic acid
CID 74570315
4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoic acid
CID 74691330
4-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)butanoic acid
CID 78169596
1-(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)piperidin-1-ium-4-carboxylic acid
CID 78235903
3-(3-Butyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)propanoic acid
CID 78333346

Frequently Asked Questions

What is the IUPAC name of 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-2-ethylbutanoic acid?
The IUPAC name of 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-2-ethylbutanoic acid (CID 78070185) is 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-2-ethylbutanoic acid.
What is the SMILES notation for 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-2-ethylbutanoic acid?
The canonical SMILES for 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-2-ethylbutanoic acid is CCC(CCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O)C(=O)O.
What is the InChIKey of 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-2-ethylbutanoic acid?
The InChIKey is XKMVMBFCWLDYTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N4O4/c1-4-8(12(19)20)5-6-17-11(18)9-10(14-7-15(9)2)16(3)13(17)21/h7-9H,4-6H2,1-3H3/p+1.
What are the key properties of 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-2-ethylbutanoic acid?
4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-2-ethylbutanoic acid has a molecular weight of 295.32 g/mol, XLogP of -0.17, 5 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)-2-ethylbutanoic acid is sourced from PubChem (CID 78070185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).