1-(4-hydroxy-3-methoxybutyl)-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one

C10H16N2O4S — CID 156803803

IUPAC1-(4-hydroxy-3-methoxybutyl)-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOC(CO)CCn1cc(CO)c(=O)[nH]c1=S
InChIInChI=1S/C10H16N2O4S/c1-16-8(6-14)2-3-12-4-7(5-13)9(15)11-10(12)17/h4,8,13-14H,2-3,5-6H2,1H3,(H,11,15,17)
InChIKeyRCJUYXMBXUWPCQ-UHFFFAOYSA-N
MW260.31 g/mol
LogP-0.20
Rot. Bonds6

About 1-(4-hydroxy-3-methoxybutyl)-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one

1-(4-hydroxy-3-methoxybutyl)-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 156803803) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methoxybutyl)-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(4-hydroxy-3-methoxybutyl)-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID156803803
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name1-(4-hydroxy-3-methoxybutyl)-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOC(CO)CCn1cc(CO)c(=O)[nH]c1=S
InChIInChI=1S/C10H16N2O4S/c1-16-8(6-14)2-3-12-4-7(5-13)9(15)11-10(12)17/h4,8,13-14H,2-3,5-6H2,1H3,(H,11,15,17)
InChIKeyRCJUYXMBXUWPCQ-UHFFFAOYSA-N
XLogP-0.20
TPSA87.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-hydroxy-3-methoxybutyl)-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methoxybutyl)-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(4-hydroxy-3-methoxybutyl)-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one (CID 156803803) is 1-(4-hydroxy-3-methoxybutyl)-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(4-hydroxy-3-methoxybutyl)-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(4-hydroxy-3-methoxybutyl)-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one is COC(CO)CCn1cc(CO)c(=O)[nH]c1=S.
What is the InChIKey of 1-(4-hydroxy-3-methoxybutyl)-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is RCJUYXMBXUWPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-16-8(6-14)2-3-12-4-7(5-13)9(15)11-10(12)17/h4,8,13-14H,2-3,5-6H2,1H3,(H,11,15,17).
What are the key properties of 1-(4-hydroxy-3-methoxybutyl)-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one?
1-(4-hydroxy-3-methoxybutyl)-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 260.31 g/mol, XLogP of -0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methoxybutyl)-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 156803803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).