2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]acetic acid

C7H9N3O6S — CID 43351319

IUPAC2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C7H9N3O6S/c1-10(3-5(11)12)17(15,16)4-2-8-7(14)9-6(4)13/h2H,3H2,1H3,(H,11,12)(H2,8,9,13,14)
InChIKeyJTKCOTGMBIFZHT-UHFFFAOYSA-N
MW263.23 g/mol
LogP-2.23
Rot. Bonds4

About 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]acetic acid

2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]acetic acid (PubChem CID 43351319) has the molecular formula C7H9N3O6S and a molecular weight of 263.23 g/mol. Its IUPAC name is 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]acetic acid
PubChem CID43351319
Molecular FormulaC7H9N3O6S
Molecular Weight263.23 g/mol
Exact Mass263.02
IUPAC Name2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C7H9N3O6S/c1-10(3-5(11)12)17(15,16)4-2-8-7(14)9-6(4)13/h2H,3H2,1H3,(H,11,12)(H2,8,9,13,14)
InChIKeyJTKCOTGMBIFZHT-UHFFFAOYSA-N
XLogP-2.23
TPSA140.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 5-2.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]acetic acid?
The IUPAC name of 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]acetic acid (CID 43351319) is 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]acetic acid?
The canonical SMILES for 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]acetic acid is CN(CC(=O)O)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]acetic acid?
The InChIKey is JTKCOTGMBIFZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O6S/c1-10(3-5(11)12)17(15,16)4-2-8-7(14)9-6(4)13/h2H,3H2,1H3,(H,11,12)(H2,8,9,13,14).
What are the key properties of 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]acetic acid?
2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]acetic acid has a molecular weight of 263.23 g/mol, XLogP of -2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-methylamino]acetic acid is sourced from PubChem (CID 43351319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).