1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(1-methoxyethyl)pyrimidine-2,4-dione

C12H18N2O5S — CID 121487326

IUPAC1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(1-methoxyethyl)pyrimidine-2,4-dione
SMILESCOC(C)c1cn([C@@H]2S[C@H](CO)C[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C12H18N2O5S/c1-6(19-2)8-4-14(12(18)13-10(8)17)11-9(16)3-7(5-15)20-11/h4,6-7,9,11,15-16H,3,5H2,1-2H3,(H,13,17,18)/t6?,7-,9+,11+/m0/s1
InChIKeyOHKBQXMAPQEYIY-FTOGMCKPSA-N
MW302.35 g/mol
LogP-0.40
Rot. Bonds4

About 1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(1-methoxyethyl)pyrimidine-2,4-dione

1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(1-methoxyethyl)pyrimidine-2,4-dione (PubChem CID 121487326) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(1-methoxyethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(1-methoxyethyl)pyrimidine-2,4-dione
PubChem CID121487326
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(1-methoxyethyl)pyrimidine-2,4-dione
SMILESCOC(C)c1cn([C@@H]2S[C@H](CO)C[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C12H18N2O5S/c1-6(19-2)8-4-14(12(18)13-10(8)17)11-9(16)3-7(5-15)20-11/h4,6-7,9,11,15-16H,3,5H2,1-2H3,(H,13,17,18)/t6?,7-,9+,11+/m0/s1
InChIKeyOHKBQXMAPQEYIY-FTOGMCKPSA-N
XLogP-0.40
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(2-methoxyethyl)pyrimidine-2,4-dione
CID 121487325
1-[3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methoxypyrimidine-2,4-dione
CID 123466521
5-(1-aminoethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydroiodide
CID 90663664
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodo-1-methoxyethyl)pyrimidine-2,4-dione
CID 46876830
1-[(2R,5R)-2-(hydroxymethyl)-4-oxo-1,3-thiazolidin-5-yl]-5-methylpyrimidine-2,4-dione
CID 10061010
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(111C)methylpyrimidine-2,4-dione
CID 53348025
5-ethyl-1-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 67480837
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione
CID 56668073
1-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione
CID 67463877
1-[(2R,3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11608809
methyl (2R)-2-[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-hydroxyacetate
CID 172872890
methyl 2-[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-hydroxyacetate
CID 90230890

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(1-methoxyethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(1-methoxyethyl)pyrimidine-2,4-dione (CID 121487326) is 1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(1-methoxyethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(1-methoxyethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(1-methoxyethyl)pyrimidine-2,4-dione is COC(C)c1cn([C@@H]2S[C@H](CO)C[C@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(1-methoxyethyl)pyrimidine-2,4-dione?
The InChIKey is OHKBQXMAPQEYIY-FTOGMCKPSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-6(19-2)8-4-14(12(18)13-10(8)17)11-9(16)3-7(5-15)20-11/h4,6-7,9,11,15-16H,3,5H2,1-2H3,(H,13,17,18)/t6?,7-,9+,11+/m0/s1.
What are the key properties of 1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(1-methoxyethyl)pyrimidine-2,4-dione?
1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(1-methoxyethyl)pyrimidine-2,4-dione has a molecular weight of 302.35 g/mol, XLogP of -0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(1-methoxyethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 121487326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).