4-amino-1-[2-(1-hydroxyethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one

C9H13N3O3S — CID 91368012

IUPAC4-amino-1-[2-(1-hydroxyethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
SMILESCC(O)C1OC(n2ccc(N)nc2=O)CS1
InChIInChI=1S/C9H13N3O3S/c1-5(13)8-15-7(4-16-8)12-3-2-6(10)11-9(12)14/h2-3,5,7-8,13H,4H2,1H3,(H2,10,11,14)
InChIKeyVPTHBYSZPLLQMB-UHFFFAOYSA-N
MW243.29 g/mol
LogP-0.21
Rot. Bonds2

About 4-amino-1-[2-(1-hydroxyethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one

4-amino-1-[2-(1-hydroxyethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one (PubChem CID 91368012) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 4-amino-1-[2-(1-hydroxyethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[2-(1-hydroxyethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
PubChem CID91368012
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name4-amino-1-[2-(1-hydroxyethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
SMILESCC(O)C1OC(n2ccc(N)nc2=O)CS1
InChIInChI=1S/C9H13N3O3S/c1-5(13)8-15-7(4-16-8)12-3-2-6(10)11-9(12)14/h2-3,5,7-8,13H,4H2,1H3,(H2,10,11,14)
InChIKeyVPTHBYSZPLLQMB-UHFFFAOYSA-N
XLogP-0.21
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]-hydroxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 22881112
(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carbaldehyde
CID 170456008
sodium;4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;hydride
CID 175228368
bis(4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one);sulfuric acid
CID 78322817
4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;phosphoric acid
CID 173006607
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one phosphate
CID 56847966
4-amino-1-[(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 11256415
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]pyrimidin-2-one
CID 13188950
bis[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl] decanedioate
CID 70690680
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butyl carbonate
CID 46226983
[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 59035728
[(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 158417076

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-(1-hydroxyethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[2-(1-hydroxyethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one (CID 91368012) is 4-amino-1-[2-(1-hydroxyethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[2-(1-hydroxyethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[2-(1-hydroxyethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one is CC(O)C1OC(n2ccc(N)nc2=O)CS1.
What is the InChIKey of 4-amino-1-[2-(1-hydroxyethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one?
The InChIKey is VPTHBYSZPLLQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-5(13)8-15-7(4-16-8)12-3-2-6(10)11-9(12)14/h2-3,5,7-8,13H,4H2,1H3,(H2,10,11,14).
What are the key properties of 4-amino-1-[2-(1-hydroxyethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one?
4-amino-1-[2-(1-hydroxyethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one has a molecular weight of 243.29 g/mol, XLogP of -0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-(1-hydroxyethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one is sourced from PubChem (CID 91368012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).