1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one

C14H22N2O3S — CID 140547637

IUPAC1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
SMILESCC(C)CC[C@@H]1C[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=S
InChIInChI=1S/C14H22N2O3S/c1-9(2)3-4-10-7-11(8-17)19-13(10)16-6-5-12(18)15-14(16)20/h5-6,9-11,13,17H,3-4,7-8H2,1-2H3,(H,15,18,20)/t10-,11+,13-/m1/s1
InChIKeyXCQBOUVSCSJUIP-NTZNESFSSA-N
MW298.41 g/mol
LogP2.24
Rot. Bonds5

About 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one

1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 140547637) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
PubChem CID140547637
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
SMILESCC(C)CC[C@@H]1C[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=S
InChIInChI=1S/C14H22N2O3S/c1-9(2)3-4-10-7-11(8-17)19-13(10)16-6-5-12(18)15-14(16)20/h5-6,9-11,13,17H,3-4,7-8H2,1-2H3,(H,15,18,20)/t10-,11+,13-/m1/s1
InChIKeyXCQBOUVSCSJUIP-NTZNESFSSA-N
XLogP2.24
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)oxolan-2-yl]-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

Related Compounds

1-[(2R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)-2,5-dihydrofuran-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 140547639
1-[(2R,3R,5S)-5-(hydroxymethyl)-3-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione
CID 169053394
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 46500308
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 57375564
ethane;1-[(3S,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 144654171
1-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]pyrimidine-2,4-dione
CID 57243350
1-[2-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-sulfanylidenepyrimidin-4-one
CID 4619258
1-[(2R,5S)-3-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21145594
1-[(2S,3R,5R)-3-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 7179677
1-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 582840
5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 159394633
1-[(3R,6R)-6-hydroxy-1-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]-2-sulfanylidenepyrimidin-4-one
CID 166116539

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one (CID 140547637) is 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one is CC(C)CC[C@@H]1C[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=S.
What is the InChIKey of 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is XCQBOUVSCSJUIP-NTZNESFSSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-9(2)3-4-10-7-11(8-17)19-13(10)16-6-5-12(18)15-14(16)20/h5-6,9-11,13,17H,3-4,7-8H2,1-2H3,(H,15,18,20)/t10-,11+,13-/m1/s1.
What are the key properties of 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 298.41 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 140547637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).