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

C12H18N2O5S — CID 121487325

IUPAC1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(2-methoxyethyl)pyrimidine-2,4-dione
SMILESCOCCc1cn([C@@H]2S[C@H](CO)C[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C12H18N2O5S/c1-19-3-2-7-5-14(12(18)13-10(7)17)11-9(16)4-8(6-15)20-11/h5,8-9,11,15-16H,2-4,6H2,1H3,(H,13,17,18)/t8-,9+,11+/m0/s1
InChIKeyQIVPTCWMYSQKPY-IQJOONFLSA-N
MW302.35 g/mol
LogP-0.92
Rot. Bonds5

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

1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(2-methoxyethyl)pyrimidine-2,4-dione (PubChem CID 121487325) 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-(2-methoxyethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(2-methoxyethyl)pyrimidine-2,4-dione
PubChem CID121487325
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(2-methoxyethyl)pyrimidine-2,4-dione
SMILESCOCCc1cn([C@@H]2S[C@H](CO)C[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C12H18N2O5S/c1-19-3-2-7-5-14(12(18)13-10(7)17)11-9(16)4-8(6-15)20-11/h5,8-9,11,15-16H,2-4,6H2,1H3,(H,13,17,18)/t8-,9+,11+/m0/s1
InChIKeyQIVPTCWMYSQKPY-IQJOONFLSA-N
XLogP-0.92
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 5-0.92
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-(1-methoxyethyl)pyrimidine-2,4-dione
CID 121487326
5-ethyl-1-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 67480837
1-[3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methoxypyrimidine-2,4-dione
CID 123466521
5-(2-hydroxyethyl)-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71749030
5-butyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67067016
methyl 2-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 70567340
5-(2-bromoethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 22211374
5-ethyl-1-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]pyrimidine-2,4-dione
CID 10468342
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-hydroxyethyl)pyrimidine-2,4-dione
CID 57210215
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(111C)methylpyrimidine-2,4-dione
CID 53348025
[(2R,3S,4R,5R)-5-(5-butyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 10619741
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-prop-1-ynylpyrimidine-2,4-dione
CID 54287218

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(2-methoxyethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(2-methoxyethyl)pyrimidine-2,4-dione (CID 121487325) is 1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(2-methoxyethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(2-methoxyethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(2-methoxyethyl)pyrimidine-2,4-dione is COCCc1cn([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-(2-methoxyethyl)pyrimidine-2,4-dione?
The InChIKey is QIVPTCWMYSQKPY-IQJOONFLSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-19-3-2-7-5-14(12(18)13-10(7)17)11-9(16)4-8(6-15)20-11/h5,8-9,11,15-16H,2-4,6H2,1H3,(H,13,17,18)/t8-,9+,11+/m0/s1.
What are the key properties of 1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(2-methoxyethyl)pyrimidine-2,4-dione?
1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(2-methoxyethyl)pyrimidine-2,4-dione has a molecular weight of 302.35 g/mol, XLogP of -0.92, 5 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-(2-methoxyethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 121487325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).