ethyl (2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate

C10H12N2O5S — CID 67793420

IUPACethyl (2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)CS1
InChIInChI=1S/C10H12N2O5S/c1-2-16-8(14)9-17-7(5-18-9)12-4-3-6(13)11-10(12)15/h3-4,7,9H,2,5H2,1H3,(H,11,13,15)/t7-,9+/m1/s1
InChIKeyXVELWYCABSRSKD-APPZFPTMSA-N
MW272.28 g/mol
LogP-0.31
Rot. Bonds3

About ethyl (2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate

ethyl (2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate (PubChem CID 67793420) has the molecular formula C10H12N2O5S and a molecular weight of 272.28 g/mol. Its IUPAC name is ethyl (2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
PubChem CID67793420
Molecular FormulaC10H12N2O5S
Molecular Weight272.28 g/mol
Exact Mass272.05
IUPAC Nameethyl (2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)CS1
InChIInChI=1S/C10H12N2O5S/c1-2-16-8(14)9-17-7(5-18-9)12-4-3-6(13)11-10(12)15/h3-4,7,9H,2,5H2,1H3,(H,11,13,15)/t7-,9+/m1/s1
InChIKeyXVELWYCABSRSKD-APPZFPTMSA-N
XLogP-0.31
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-ethyl-1,3-oxathiolan-5-yl)pyrimidine-2,4-dione
CID 58813307
diethyl (2R,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-methyloxolane-2,3-dicarboxylate
CID 25062289
1-[(2R,5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
CID 134259432
1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
CID 20744743
1-[(2R,4S,5R)-5-(ethoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 22837617
1-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953347
1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 14562102
ethyl [[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]formate
CID 5272112
ethyl (2S,5S)-5-(6-chloropurin-9-yl)-1,3-oxathiolane-2-carboxylate
CID 22857236
ethyl (2R,3R)-2-amino-3-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxypropanoate
CID 86587948
1-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]pyrimidine-2,4-dione
CID 57243350
[5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 123607288

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate?
The IUPAC name of ethyl (2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate (CID 67793420) is ethyl (2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate.
What is the SMILES notation for ethyl (2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate?
The canonical SMILES for ethyl (2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate is CCOC(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)CS1.
What is the InChIKey of ethyl (2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate?
The InChIKey is XVELWYCABSRSKD-APPZFPTMSA-N. The full InChI is InChI=1S/C10H12N2O5S/c1-2-16-8(14)9-17-7(5-18-9)12-4-3-6(13)11-10(12)15/h3-4,7,9H,2,5H2,1H3,(H,11,13,15)/t7-,9+/m1/s1.
What are the key properties of ethyl (2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate?
ethyl (2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate has a molecular weight of 272.28 g/mol, XLogP of -0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate is sourced from PubChem (CID 67793420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).