3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid

C8H11N3O3S — CID 114574101

IUPAC3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCC(CC(=O)O)Sc1nc[nH]c(=O)c1N
InChIInChI=1S/C8H11N3O3S/c1-4(2-5(12)13)15-8-6(9)7(14)10-3-11-8/h3-4H,2,9H2,1H3,(H,12,13)(H,10,11,14)
InChIKeyMPBVWFOFNCAHNV-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.31
Rot. Bonds4

About 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid

3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (PubChem CID 114574101) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
PubChem CID114574101
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Name3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCC(CC(=O)O)Sc1nc[nH]c(=O)c1N
InChIInChI=1S/C8H11N3O3S/c1-4(2-5(12)13)15-8-6(9)7(14)10-3-11-8/h3-4H,2,9H2,1H3,(H,12,13)(H,10,11,14)
InChIKeyMPBVWFOFNCAHNV-UHFFFAOYSA-N
XLogP0.31
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The IUPAC name of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (CID 114574101) is 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The canonical SMILES for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid is CC(CC(=O)O)Sc1nc[nH]c(=O)c1N.
What is the InChIKey of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The InChIKey is MPBVWFOFNCAHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3S/c1-4(2-5(12)13)15-8-6(9)7(14)10-3-11-8/h3-4H,2,9H2,1H3,(H,12,13)(H,10,11,14).
What are the key properties of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid has a molecular weight of 229.26 g/mol, XLogP of 0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 114574101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).