1-[(3,4-dihydroxy-5-methoxyoxolan-2-yl)methyl]-2-methylsulfanylpyrimidin-4-one

C11H16N2O5S — CID 513506

IUPAC1-[(3,4-dihydroxy-5-methoxyoxolan-2-yl)methyl]-2-methylsulfanylpyrimidin-4-one
SMILESCOC1OC(Cn2ccc(=O)nc2SC)C(O)C1O
InChIInChI=1S/C11H16N2O5S/c1-17-10-9(16)8(15)6(18-10)5-13-4-3-7(14)12-11(13)19-2/h3-4,6,8-10,15-16H,5H2,1-2H3
InChIKeyPLXUHLRMUJIHII-UHFFFAOYSA-N
MW288.33 g/mol
LogP-0.94
Rot. Bonds4

About 1-[(3,4-dihydroxy-5-methoxyoxolan-2-yl)methyl]-2-methylsulfanylpyrimidin-4-one

1-[(3,4-dihydroxy-5-methoxyoxolan-2-yl)methyl]-2-methylsulfanylpyrimidin-4-one (PubChem CID 513506) has the molecular formula C11H16N2O5S and a molecular weight of 288.33 g/mol. Its IUPAC name is 1-[(3,4-dihydroxy-5-methoxyoxolan-2-yl)methyl]-2-methylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,4-dihydroxy-5-methoxyoxolan-2-yl)methyl]-2-methylsulfanylpyrimidin-4-one
PubChem CID513506
Molecular FormulaC11H16N2O5S
Molecular Weight288.33 g/mol
Exact Mass288.08
IUPAC Name1-[(3,4-dihydroxy-5-methoxyoxolan-2-yl)methyl]-2-methylsulfanylpyrimidin-4-one
SMILESCOC1OC(Cn2ccc(=O)nc2SC)C(O)C1O
InChIInChI=1S/C11H16N2O5S/c1-17-10-9(16)8(15)6(18-10)5-13-4-3-7(14)12-11(13)19-2/h3-4,6,8-10,15-16H,5H2,1-2H3
InChIKeyPLXUHLRMUJIHII-UHFFFAOYSA-N
XLogP-0.94
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dihydroxy-5-methoxyoxolan-2-yl)methyl]-2-methylsulfanylpyrimidin-4-one?
The IUPAC name of 1-[(3,4-dihydroxy-5-methoxyoxolan-2-yl)methyl]-2-methylsulfanylpyrimidin-4-one (CID 513506) is 1-[(3,4-dihydroxy-5-methoxyoxolan-2-yl)methyl]-2-methylsulfanylpyrimidin-4-one.
What is the SMILES notation for 1-[(3,4-dihydroxy-5-methoxyoxolan-2-yl)methyl]-2-methylsulfanylpyrimidin-4-one?
The canonical SMILES for 1-[(3,4-dihydroxy-5-methoxyoxolan-2-yl)methyl]-2-methylsulfanylpyrimidin-4-one is COC1OC(Cn2ccc(=O)nc2SC)C(O)C1O.
What is the InChIKey of 1-[(3,4-dihydroxy-5-methoxyoxolan-2-yl)methyl]-2-methylsulfanylpyrimidin-4-one?
The InChIKey is PLXUHLRMUJIHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-17-10-9(16)8(15)6(18-10)5-13-4-3-7(14)12-11(13)19-2/h3-4,6,8-10,15-16H,5H2,1-2H3.
What are the key properties of 1-[(3,4-dihydroxy-5-methoxyoxolan-2-yl)methyl]-2-methylsulfanylpyrimidin-4-one?
1-[(3,4-dihydroxy-5-methoxyoxolan-2-yl)methyl]-2-methylsulfanylpyrimidin-4-one has a molecular weight of 288.33 g/mol, XLogP of -0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dihydroxy-5-methoxyoxolan-2-yl)methyl]-2-methylsulfanylpyrimidin-4-one is sourced from PubChem (CID 513506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).