1-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)piperidin-1-ium-4-carboxylic acid

C13H16N5O4+ — CID 78235903

IUPAC1-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)piperidin-1-ium-4-carboxylic acid
SMILESCn1c(=O)c2c(n(C)c1=O)=NC(=[N+]1CCC(C(=O)O)CC1)N=2
InChIInChI=1S/C13H15N5O4/c1-16-9-8(10(19)17(2)13(16)22)14-12(15-9)18-5-3-7(4-6-18)11(20)21/h7H,3-6H2,1-2H3/p+1
InChIKeyDAVXHRPQBFSMFU-UHFFFAOYSA-O
MW306.30 g/mol
LogP-2.80
Rot. Bonds1

About 1-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)piperidin-1-ium-4-carboxylic acid

1-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)piperidin-1-ium-4-carboxylic acid (PubChem CID 78235903) has the molecular formula C13H16N5O4+ and a molecular weight of 306.30 g/mol. Its IUPAC name is 1-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)piperidin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)piperidin-1-ium-4-carboxylic acid
PubChem CID78235903
Molecular FormulaC13H16N5O4+
Molecular Weight306.30 g/mol
Exact Mass306.12
IUPAC Name1-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)piperidin-1-ium-4-carboxylic acid
SMILESCn1c(=O)c2c(n(C)c1=O)=NC(=[N+]1CCC(C(=O)O)CC1)N=2
InChIInChI=1S/C13H15N5O4/c1-16-9-8(10(19)17(2)13(16)22)14-12(15-9)18-5-3-7(4-6-18)11(20)21/h7H,3-6H2,1-2H3/p+1
InChIKeyDAVXHRPQBFSMFU-UHFFFAOYSA-O
XLogP-2.80
TPSA109.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 5-2.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-2-ethylbutanoic acid
CID 78070185
1,3-Dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)purine-2,6-dione
CID 78206285

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)piperidin-1-ium-4-carboxylic acid?
The IUPAC name of 1-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)piperidin-1-ium-4-carboxylic acid (CID 78235903) is 1-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)piperidin-1-ium-4-carboxylic acid.
What is the SMILES notation for 1-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)piperidin-1-ium-4-carboxylic acid?
The canonical SMILES for 1-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)piperidin-1-ium-4-carboxylic acid is Cn1c(=O)c2c(n(C)c1=O)=NC(=[N+]1CCC(C(=O)O)CC1)N=2.
What is the InChIKey of 1-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)piperidin-1-ium-4-carboxylic acid?
The InChIKey is DAVXHRPQBFSMFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15N5O4/c1-16-9-8(10(19)17(2)13(16)22)14-12(15-9)18-5-3-7(4-6-18)11(20)21/h7H,3-6H2,1-2H3/p+1.
What are the key properties of 1-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)piperidin-1-ium-4-carboxylic acid?
1-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)piperidin-1-ium-4-carboxylic acid has a molecular weight of 306.30 g/mol, XLogP of -2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-2,6-dioxopurin-8-ylidene)piperidin-1-ium-4-carboxylic acid is sourced from PubChem (CID 78235903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).