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

C9H9N3O6S — CID 79273347

IUPAC2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H9N3O6S/c1-2-3-12(5-7(13)14)19(17,18)6-4-10-9(16)11-8(6)15/h1,4H,3,5H2,(H,13,14)(H2,10,11,15,16)
InChIKeyXGRDVLQRZHSTJH-UHFFFAOYSA-N
MW287.25 g/mol
LogP-2.23
Rot. Bonds5

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

2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-ynylamino]acetic acid (PubChem CID 79273347) has the molecular formula C9H9N3O6S and a molecular weight of 287.25 g/mol. Its IUPAC name is 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-ynylamino]acetic acid
PubChem CID79273347
Molecular FormulaC9H9N3O6S
Molecular Weight287.25 g/mol
Exact Mass287.02
IUPAC Name2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H9N3O6S/c1-2-3-12(5-7(13)14)19(17,18)6-4-10-9(16)11-8(6)15/h1,4H,3,5H2,(H,13,14)(H2,10,11,15,16)
InChIKeyXGRDVLQRZHSTJH-UHFFFAOYSA-N
XLogP-2.23
TPSA140.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 5-2.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-ynylamino]acetic acid (CID 79273347) is 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-ynylamino]acetic acid is C#CCN(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-prop-2-ynylamino]acetic acid?
The InChIKey is XGRDVLQRZHSTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O6S/c1-2-3-12(5-7(13)14)19(17,18)6-4-10-9(16)11-8(6)15/h1,4H,3,5H2,(H,13,14)(H2,10,11,15,16).
What are the key properties of 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-ynylamino]acetic acid?
2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-ynylamino]acetic acid has a molecular weight of 287.25 g/mol, XLogP of -2.23, 5 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-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79273347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).