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

C14H20N2O3S — CID 140547639

IUPAC1-[(2R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)-2,5-dihydrofuran-2-yl]-2-sulfanylidenepyrimidin-4-one
SMILESCC(C)CCC1=C[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=S
InChIInChI=1S/C14H20N2O3S/c1-9(2)3-4-10-7-11(8-17)19-13(10)16-6-5-12(18)15-14(16)20/h5-7,9,11,13,17H,3-4,8H2,1-2H3,(H,15,18,20)/t11-,13+/m0/s1
InChIKeyLDTXTINIVGYMAE-WCQYABFASA-N
MW296.39 g/mol
LogP2.16
Rot. Bonds5

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

1-[(2R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)-2,5-dihydrofuran-2-yl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 140547639) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-[(2R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)-2,5-dihydrofuran-2-yl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(2R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)-2,5-dihydrofuran-2-yl]-2-sulfanylidenepyrimidin-4-one
PubChem CID140547639
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name1-[(2R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)-2,5-dihydrofuran-2-yl]-2-sulfanylidenepyrimidin-4-one
SMILESCC(C)CCC1=C[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=S
InChIInChI=1S/C14H20N2O3S/c1-9(2)3-4-10-7-11(8-17)19-13(10)16-6-5-12(18)15-14(16)20/h5-7,9,11,13,17H,3-4,8H2,1-2H3,(H,15,18,20)/t11-,13+/m0/s1
InChIKeyLDTXTINIVGYMAE-WCQYABFASA-N
XLogP2.16
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 140547637
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
1-[3-fluoro-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 14578322
1-[(2S,5S)-3-(disulfanyl)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 173492521
1-[(2S,5R)-3-[[(2S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-2,5-dihydrofuran-3-yl]disulfanyl]-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 87646835
1-[2-hydroxy-4-(hydroxymethyl)cyclopentyl]-2-sulfanylidenepyrimidin-4-one
CID 4619258
1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 122453706
1-[(3R,6R)-6-hydroxy-1-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]-2-sulfanylidenepyrimidin-4-one
CID 166116539
1-[(2S,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 727958
1-[(2R,3R,4S,5S)-3-hydroxy-4-(1-hydroxyethyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118465861
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 162168629

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)-2,5-dihydrofuran-2-yl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[(2R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)-2,5-dihydrofuran-2-yl]-2-sulfanylidenepyrimidin-4-one (CID 140547639) is 1-[(2R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)-2,5-dihydrofuran-2-yl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(2R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)-2,5-dihydrofuran-2-yl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[(2R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)-2,5-dihydrofuran-2-yl]-2-sulfanylidenepyrimidin-4-one is CC(C)CCC1=C[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=S.
What is the InChIKey of 1-[(2R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)-2,5-dihydrofuran-2-yl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is LDTXTINIVGYMAE-WCQYABFASA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-9(2)3-4-10-7-11(8-17)19-13(10)16-6-5-12(18)15-14(16)20/h5-7,9,11,13,17H,3-4,8H2,1-2H3,(H,15,18,20)/t11-,13+/m0/s1.
What are the key properties of 1-[(2R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)-2,5-dihydrofuran-2-yl]-2-sulfanylidenepyrimidin-4-one?
1-[(2R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)-2,5-dihydrofuran-2-yl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 296.39 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-5-(hydroxymethyl)-3-(3-methylbutyl)-2,5-dihydrofuran-2-yl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 140547639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).