1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]pyrrolidine-3-carboxylic acid

C9H11N3O6S — CID 63031827

IUPAC1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2c[nH]c(=O)[nH]c2=O)C1
InChIInChI=1S/C9H11N3O6S/c13-7-6(3-10-9(16)11-7)19(17,18)12-2-1-5(4-12)8(14)15/h3,5H,1-2,4H2,(H,14,15)(H2,10,11,13,16)
InChIKeyALUHETOBMMQARN-UHFFFAOYSA-N
MW289.27 g/mol
LogP-1.84
Rot. Bonds3

About 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]pyrrolidine-3-carboxylic acid

1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]pyrrolidine-3-carboxylic acid (PubChem CID 63031827) has the molecular formula C9H11N3O6S and a molecular weight of 289.27 g/mol. Its IUPAC name is 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]pyrrolidine-3-carboxylic acid
PubChem CID63031827
Molecular FormulaC9H11N3O6S
Molecular Weight289.27 g/mol
Exact Mass289.04
IUPAC Name1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2c[nH]c(=O)[nH]c2=O)C1
InChIInChI=1S/C9H11N3O6S/c13-7-6(3-10-9(16)11-7)19(17,18)12-2-1-5(4-12)8(14)15/h3,5H,1-2,4H2,(H,14,15)(H2,10,11,13,16)
InChIKeyALUHETOBMMQARN-UHFFFAOYSA-N
XLogP-1.84
TPSA140.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 5-1.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]pyrrolidine-3-carboxylic acid (CID 63031827) is 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2c[nH]c(=O)[nH]c2=O)C1.
What is the InChIKey of 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ALUHETOBMMQARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O6S/c13-7-6(3-10-9(16)11-7)19(17,18)12-2-1-5(4-12)8(14)15/h3,5H,1-2,4H2,(H,14,15)(H2,10,11,13,16).
What are the key properties of 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]pyrrolidine-3-carboxylic acid?
1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 289.27 g/mol, XLogP of -1.84, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63031827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).