1-[(2S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-4-phenacylpyrimidin-2-one

C16H16N2O4S — CID 59608981

IUPAC1-[(2S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-4-phenacylpyrimidin-2-one
SMILESO=C(Cc1ccn(C2CO[C@H](CO)S2)c(=O)n1)c1ccccc1
InChIInChI=1S/C16H16N2O4S/c19-9-15-22-10-14(23-15)18-7-6-12(17-16(18)21)8-13(20)11-4-2-1-3-5-11/h1-7,14-15,19H,8-10H2/t14?,15-/m0/s1
InChIKeyZVXHBLWFVJAYMO-LOACHALJSA-N
MW332.38 g/mol
LogP1.25
Rot. Bonds5

About 1-[(2S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-4-phenacylpyrimidin-2-one

1-[(2S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-4-phenacylpyrimidin-2-one (PubChem CID 59608981) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 1-[(2S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-4-phenacylpyrimidin-2-one.

Molecular Properties

Compound Name1-[(2S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-4-phenacylpyrimidin-2-one
PubChem CID59608981
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name1-[(2S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-4-phenacylpyrimidin-2-one
SMILESO=C(Cc1ccn(C2CO[C@H](CO)S2)c(=O)n1)c1ccccc1
InChIInChI=1S/C16H16N2O4S/c19-9-15-22-10-14(23-15)18-7-6-12(17-16(18)21)8-13(20)11-4-2-1-3-5-11/h1-7,14-15,19H,8-10H2/t14?,15-/m0/s1
InChIKeyZVXHBLWFVJAYMO-LOACHALJSA-N
XLogP1.25
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-4-phenacylpyrimidin-2-one?
The IUPAC name of 1-[(2S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-4-phenacylpyrimidin-2-one (CID 59608981) is 1-[(2S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-4-phenacylpyrimidin-2-one.
What is the SMILES notation for 1-[(2S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-4-phenacylpyrimidin-2-one?
The canonical SMILES for 1-[(2S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-4-phenacylpyrimidin-2-one is O=C(Cc1ccn(C2CO[C@H](CO)S2)c(=O)n1)c1ccccc1.
What is the InChIKey of 1-[(2S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-4-phenacylpyrimidin-2-one?
The InChIKey is ZVXHBLWFVJAYMO-LOACHALJSA-N. The full InChI is InChI=1S/C16H16N2O4S/c19-9-15-22-10-14(23-15)18-7-6-12(17-16(18)21)8-13(20)11-4-2-1-3-5-11/h1-7,14-15,19H,8-10H2/t14?,15-/m0/s1.
What are the key properties of 1-[(2S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-4-phenacylpyrimidin-2-one?
1-[(2S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-4-phenacylpyrimidin-2-one has a molecular weight of 332.38 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-4-phenacylpyrimidin-2-one is sourced from PubChem (CID 59608981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).