3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid

C10H14N2O4S — CID 652951

IUPAC3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
SMILESCC(C)c1c(O)nc(SCCC(=O)O)[nH]c1=O
InChIInChI=1S/C10H14N2O4S/c1-5(2)7-8(15)11-10(12-9(7)16)17-4-3-6(13)14/h5H,3-4H2,1-2H3,(H,13,14)(H2,11,12,15,16)
InChIKeySMKGDVZLKAQNHT-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.17
Rot. Bonds5

About 3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid

3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid (PubChem CID 652951) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
PubChem CID652951
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
SMILESCC(C)c1c(O)nc(SCCC(=O)O)[nH]c1=O
InChIInChI=1S/C10H14N2O4S/c1-5(2)7-8(15)11-10(12-9(7)16)17-4-3-6(13)14/h5H,3-4H2,1-2H3,(H,13,14)(H2,11,12,15,16)
InChIKeySMKGDVZLKAQNHT-UHFFFAOYSA-N
XLogP1.17
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid with MolForge

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Related Compounds

(4-Hydroxy-6-oxo-5-propyl-1,6-dihydro-pyrimidin-2-ylsulfanyl)-acetic acid
CID 741869
(5-Butyl-4-hydroxy-6-oxo-1,6-dihydro-pyrimidin-2-ylthio)-acetic acid
CID 607792
3-(5-Butyl-4-hydroxy-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-propionic acid
CID 1965636
(4-Hydroxy-5-isopropyl-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-acetic acid
CID 741867
3-[(4,6-Dihydroxy-5-propylpyrimidin-2-yl)sulfanyl]propanoic acid
CID 949209
4-hydroxy-2-(2-methylsulfanylethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 168073409
5-sec-butyl-2-(sec-butylthio)-6-hydroxy-4(3H)-pyrimidinone
CID 2843979
Cambridge id 5958582
CID 5345387
2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 713223
5-butan-2-yl-4-hydroxy-2-propylsulfanyl-1H-pyrimidin-6-one
CID 2843977
5-butan-2-yl-4-hydroxy-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
CID 4053243
2-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid
CID 21557350

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid (CID 652951) is 3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid is CC(C)c1c(O)nc(SCCC(=O)O)[nH]c1=O.
What is the InChIKey of 3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The InChIKey is SMKGDVZLKAQNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-5(2)7-8(15)11-10(12-9(7)16)17-4-3-6(13)14/h5H,3-4H2,1-2H3,(H,13,14)(H2,11,12,15,16).
What are the key properties of 3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid has a molecular weight of 258.30 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 652951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).