3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid

C7H9N3O3S — CID 135416136

IUPAC3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
SMILESNc1cc(=O)[nH]c(SCCC(=O)O)n1
InChIInChI=1S/C7H9N3O3S/c8-4-3-5(11)10-7(9-4)14-2-1-6(12)13/h3H,1-2H2,(H,12,13)(H3,8,9,10,11)
InChIKeyAVUZNCBNWOIPHH-UHFFFAOYSA-N
MW215.23 g/mol
LogP-0.08
Rot. Bonds4

About 3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid

3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid (PubChem CID 135416136) has the molecular formula C7H9N3O3S and a molecular weight of 215.23 g/mol. Its IUPAC name is 3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
PubChem CID135416136
Molecular FormulaC7H9N3O3S
Molecular Weight215.23 g/mol
Exact Mass215.04
IUPAC Name3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
SMILESNc1cc(=O)[nH]c(SCCC(=O)O)n1
InChIInChI=1S/C7H9N3O3S/c8-4-3-5(11)10-7(9-4)14-2-1-6(12)13/h3H,1-2H2,(H,12,13)(H3,8,9,10,11)
InChIKeyAVUZNCBNWOIPHH-UHFFFAOYSA-N
XLogP-0.08
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid (CID 135416136) is 3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid is Nc1cc(=O)[nH]c(SCCC(=O)O)n1.
What is the InChIKey of 3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The InChIKey is AVUZNCBNWOIPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O3S/c8-4-3-5(11)10-7(9-4)14-2-1-6(12)13/h3H,1-2H2,(H,12,13)(H3,8,9,10,11).
What are the key properties of 3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid has a molecular weight of 215.23 g/mol, XLogP of -0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 135416136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).