1-[(2R,4R,5R)-5-(hydroxymethyl)-4-(2-methylsulfanylethylsulfanyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C13H20N2O4S2 — CID 71159001

IUPAC1-[(2R,4R,5R)-5-(hydroxymethyl)-4-(2-methylsulfanylethylsulfanyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCSCCS[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C13H20N2O4S2/c1-8-6-15(13(18)14-12(8)17)11-5-10(9(7-16)19-11)21-4-3-20-2/h6,9-11,16H,3-5,7H2,1-2H3,(H,14,17,18)/t9-,10-,11-/m1/s1
InChIKeyVDCBMDPYLWGLHS-GMTAPVOTSA-N
MW332.45 g/mol
LogP0.59
Rot. Bonds6

About 1-[(2R,4R,5R)-5-(hydroxymethyl)-4-(2-methylsulfanylethylsulfanyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4R,5R)-5-(hydroxymethyl)-4-(2-methylsulfanylethylsulfanyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 71159001) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-5-(hydroxymethyl)-4-(2-methylsulfanylethylsulfanyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4R,5R)-5-(hydroxymethyl)-4-(2-methylsulfanylethylsulfanyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID71159001
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Name1-[(2R,4R,5R)-5-(hydroxymethyl)-4-(2-methylsulfanylethylsulfanyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCSCCS[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C13H20N2O4S2/c1-8-6-15(13(18)14-12(8)17)11-5-10(9(7-16)19-11)21-4-3-20-2/h6,9-11,16H,3-5,7H2,1-2H3,(H,14,17,18)/t9-,10-,11-/m1/s1
InChIKeyVDCBMDPYLWGLHS-GMTAPVOTSA-N
XLogP0.59
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5R)-4-(2-aminoethyldisulfanyl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 44560560
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14035977
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
1-[(2S,5R)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 154531744
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
1-[(2R,5R)-4-bromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21145514
1-[(4R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 134356951
1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21120354
1-[(4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118311659
dihydroxy(oxo)phosphanium;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67825426

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-5-(hydroxymethyl)-4-(2-methylsulfanylethylsulfanyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4R,5R)-5-(hydroxymethyl)-4-(2-methylsulfanylethylsulfanyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 71159001) is 1-[(2R,4R,5R)-5-(hydroxymethyl)-4-(2-methylsulfanylethylsulfanyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4R,5R)-5-(hydroxymethyl)-4-(2-methylsulfanylethylsulfanyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4R,5R)-5-(hydroxymethyl)-4-(2-methylsulfanylethylsulfanyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is CSCCS[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of 1-[(2R,4R,5R)-5-(hydroxymethyl)-4-(2-methylsulfanylethylsulfanyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is VDCBMDPYLWGLHS-GMTAPVOTSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-8-6-15(13(18)14-12(8)17)11-5-10(9(7-16)19-11)21-4-3-20-2/h6,9-11,16H,3-5,7H2,1-2H3,(H,14,17,18)/t9-,10-,11-/m1/s1.
What are the key properties of 1-[(2R,4R,5R)-5-(hydroxymethyl)-4-(2-methylsulfanylethylsulfanyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4R,5R)-5-(hydroxymethyl)-4-(2-methylsulfanylethylsulfanyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 332.45 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5R)-5-(hydroxymethyl)-4-(2-methylsulfanylethylsulfanyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 71159001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).