2-[1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-2,6-dioxo-5H-purin-7-yl]acetic acid

C15H22N5O4+ — CID 74776528

IUPAC2-[1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-2,6-dioxo-5H-purin-7-yl]acetic acid
SMILESCC1CCC/[N+](=C2/N=C3C(C(=O)N(C)C(=O)N3C)N2CC(=O)O)C1
InChIInChI=1S/C15H21N5O4/c1-9-5-4-6-19(7-9)14-16-12-11(20(14)8-10(21)22)13(23)18(3)15(24)17(12)2/h9,11H,4-8H2,1-3H3/p+1
InChIKeyXBDHYLIGJXUGPL-UHFFFAOYSA-O
MW336.37 g/mol
LogP-0.52
Rot. Bonds2

About 2-[1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-2,6-dioxo-5H-purin-7-yl]acetic acid

2-[1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-2,6-dioxo-5H-purin-7-yl]acetic acid (PubChem CID 74776528) has the molecular formula C15H22N5O4+ and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-[1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-2,6-dioxo-5H-purin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-2,6-dioxo-5H-purin-7-yl]acetic acid
PubChem CID74776528
Molecular FormulaC15H22N5O4+
Molecular Weight336.37 g/mol
Exact Mass336.17
IUPAC Name2-[1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-2,6-dioxo-5H-purin-7-yl]acetic acid
SMILESCC1CCC/[N+](=C2/N=C3C(C(=O)N(C)C(=O)N3C)N2CC(=O)O)C1
InChIInChI=1S/C15H21N5O4/c1-9-5-4-6-19(7-9)14-16-12-11(20(14)8-10(21)22)13(23)18(3)15(24)17(12)2/h9,11H,4-8H2,1-3H3/p+1
InChIKeyXBDHYLIGJXUGPL-UHFFFAOYSA-O
XLogP-0.52
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-2,6-dioxo-5H-purin-7-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 73282323
2-[8-(hexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 73326837
1,3-dimethyl-7-(2-methylpropyl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 73327312
1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-7-(2-methylpropyl)-5H-purine-2,6-dione
CID 73327313
1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-pentyl-5H-purin-7-ium-2,6-dione
CID 73721723
2-[8-(3,5-Dimethylpiperidin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid
CID 74415400
2-[3-Methyl-8-(4-methylpiperidin-1-yl)-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid
CID 74415402
2-[8-(3,5-dimethylpiperidin-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid
CID 74415432
8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74443558
methyl 2-[1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 74443564
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
CID 74443576
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-pentyl-5H-purin-7-ium-2,6-dione
CID 74443578

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-2,6-dioxo-5H-purin-7-yl]acetic acid?
The IUPAC name of 2-[1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-2,6-dioxo-5H-purin-7-yl]acetic acid (CID 74776528) is 2-[1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-2,6-dioxo-5H-purin-7-yl]acetic acid.
What is the SMILES notation for 2-[1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-2,6-dioxo-5H-purin-7-yl]acetic acid?
The canonical SMILES for 2-[1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-2,6-dioxo-5H-purin-7-yl]acetic acid is CC1CCC/[N+](=C2/N=C3C(C(=O)N(C)C(=O)N3C)N2CC(=O)O)C1.
What is the InChIKey of 2-[1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-2,6-dioxo-5H-purin-7-yl]acetic acid?
The InChIKey is XBDHYLIGJXUGPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21N5O4/c1-9-5-4-6-19(7-9)14-16-12-11(20(14)8-10(21)22)13(23)18(3)15(24)17(12)2/h9,11H,4-8H2,1-3H3/p+1.
What are the key properties of 2-[1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-2,6-dioxo-5H-purin-7-yl]acetic acid?
2-[1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-2,6-dioxo-5H-purin-7-yl]acetic acid has a molecular weight of 336.37 g/mol, XLogP of -0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-2,6-dioxo-5H-purin-7-yl]acetic acid is sourced from PubChem (CID 74776528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).