3-amino-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid

C7H9N3O3S — CID 57107764

IUPAC3-amino-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
SMILESNC(CC(=O)O)c1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C7H9N3O3S/c8-4(1-5(11)12)3-2-9-7(14)10-6(3)13/h2,4H,1,8H2,(H,11,12)(H2,9,10,13,14)
InChIKeySWBGQDJSBTWYTM-UHFFFAOYSA-N
MW215.23 g/mol
LogP-0.09
Rot. Bonds3

About 3-amino-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid

3-amino-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid (PubChem CID 57107764) has the molecular formula C7H9N3O3S and a molecular weight of 215.23 g/mol. Its IUPAC name is 3-amino-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
PubChem CID57107764
Molecular FormulaC7H9N3O3S
Molecular Weight215.23 g/mol
Exact Mass215.04
IUPAC Name3-amino-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
SMILESNC(CC(=O)O)c1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C7H9N3O3S/c8-4(1-5(11)12)3-2-9-7(14)10-6(3)13/h2,4H,1,8H2,(H,11,12)(H2,9,10,13,14)
InChIKeySWBGQDJSBTWYTM-UHFFFAOYSA-N
XLogP-0.09
TPSA111.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
The IUPAC name of 3-amino-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid (CID 57107764) is 3-amino-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid is NC(CC(=O)O)c1c[nH]c(=S)[nH]c1=O.
What is the InChIKey of 3-amino-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
The InChIKey is SWBGQDJSBTWYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O3S/c8-4(1-5(11)12)3-2-9-7(14)10-6(3)13/h2,4H,1,8H2,(H,11,12)(H2,9,10,13,14).
What are the key properties of 3-amino-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
3-amino-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid has a molecular weight of 215.23 g/mol, XLogP of -0.09, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid is sourced from PubChem (CID 57107764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).