methyl 2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-3-carboxylate

C13H18N2O5S — CID 71082181

IUPACmethyl 2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-3-carboxylate
SMILESCOC(=O)C1(C)CC(n2cc(C)c(=O)[nH]c2=O)SC1CO
InChIInChI=1S/C13H18N2O5S/c1-7-5-15(12(19)14-10(7)17)9-4-13(2,11(18)20-3)8(6-16)21-9/h5,8-9,16H,4,6H2,1-3H3,(H,14,17,19)
InChIKeyYMXPVVSFOIIFSL-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.02
Rot. Bonds3

About methyl 2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-3-carboxylate

methyl 2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-3-carboxylate (PubChem CID 71082181) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is methyl 2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-3-carboxylate
PubChem CID71082181
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Namemethyl 2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-3-carboxylate
SMILESCOC(=O)C1(C)CC(n2cc(C)c(=O)[nH]c2=O)SC1CO
InChIInChI=1S/C13H18N2O5S/c1-7-5-15(12(19)14-10(7)17)9-4-13(2,11(18)20-3)8(6-16)21-9/h5,8-9,16H,4,6H2,1-3H3,(H,14,17,19)
InChIKeyYMXPVVSFOIIFSL-UHFFFAOYSA-N
XLogP0.02
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S,3R,5S)-2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carboxylate
CID 25061748
methyl (2S)-2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carboxylate
CID 59278881
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(111C)methylpyrimidine-2,4-dione
CID 53348025
methyl (1S,2R,4R)-2-hydroxy-1-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1-carboxylate
CID 101007052
1-[4-hydroxy-5-(hydroxymethyl)-5-methylthiolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 71317513
1-[(2R,5S)-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59278856
1-[(2S,3S,5R)-3-(dimethylamino)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100955555
1-[(2R,5R)-2-(hydroxymethyl)-4-oxo-1,3-thiazolidin-5-yl]-5-methylpyrimidine-2,4-dione
CID 10061010
1-[3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91136916
1-[4-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22555905
methyl (2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carboxylate
CID 11369613
1-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 98008852

Frequently Asked Questions

What is the IUPAC name of methyl 2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-3-carboxylate?
The IUPAC name of methyl 2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-3-carboxylate (CID 71082181) is methyl 2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-3-carboxylate.
What is the SMILES notation for methyl 2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-3-carboxylate?
The canonical SMILES for methyl 2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-3-carboxylate is COC(=O)C1(C)CC(n2cc(C)c(=O)[nH]c2=O)SC1CO.
What is the InChIKey of methyl 2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-3-carboxylate?
The InChIKey is YMXPVVSFOIIFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-7-5-15(12(19)14-10(7)17)9-4-13(2,11(18)20-3)8(6-16)21-9/h5,8-9,16H,4,6H2,1-3H3,(H,14,17,19).
What are the key properties of methyl 2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-3-carboxylate?
methyl 2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-3-carboxylate has a molecular weight of 314.36 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-3-carboxylate is sourced from PubChem (CID 71082181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).