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

C16H18N2O5S — CID 10784049

IUPAC1-[(2S,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxythiolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2S[C@@H](CO)[C@H](O)[C@H]2OCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C16H18N2O5S/c19-8-11-13(21)14(23-9-10-4-2-1-3-5-10)15(24-11)18-7-6-12(20)17-16(18)22/h1-7,11,13-15,19,21H,8-9H2,(H,17,20,22)/t11-,13-,14+,15-/m0/s1
InChIKeyBXNOICAYFMGVDY-MHEUCROKSA-N
MW350.40 g/mol
LogP0.09
Rot. Bonds5

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

1-[(2S,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxythiolan-2-yl]pyrimidine-2,4-dione (PubChem CID 10784049) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is 1-[(2S,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxythiolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxythiolan-2-yl]pyrimidine-2,4-dione
PubChem CID10784049
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name1-[(2S,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxythiolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2S[C@@H](CO)[C@H](O)[C@H]2OCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C16H18N2O5S/c19-8-11-13(21)14(23-9-10-4-2-1-3-5-10)15(24-11)18-7-6-12(20)17-16(18)22/h1-7,11,13-15,19,21H,8-9H2,(H,17,20,22)/t11-,13-,14+,15-/m0/s1
InChIKeyBXNOICAYFMGVDY-MHEUCROKSA-N
XLogP0.09
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2S,3S,4R,5R)-3-iodo-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 101078035
1-[(2R,3R,4S,5S)-5-(bromomethyl)-3-hydroxy-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70169760
1-[(2R,5R)-5-(1,2-dihydroxyethyl)-3-hydroxy-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 178052101
1-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 101078038
1-[(1R,2R,3R,4R)-2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 10574236
1-[(2R,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 122573474
[(2S,3S,4S,5S)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)thiolan-2-yl]methanol
CID 10316487
1-[(2S,3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71500431
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 155736147
1-[(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-5-bromopyrimidine-2,4-dione
CID 13009443
1-[(2R,3R,4S,5R)-4-(furan-2-ylmethoxy)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 56622960
1-[(2R,3R,4R,5S)-4-(benzylamino)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10520618

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxythiolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxythiolan-2-yl]pyrimidine-2,4-dione (CID 10784049) is 1-[(2S,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxythiolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxythiolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxythiolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@H]2S[C@@H](CO)[C@H](O)[C@H]2OCc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 1-[(2S,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxythiolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is BXNOICAYFMGVDY-MHEUCROKSA-N. The full InChI is InChI=1S/C16H18N2O5S/c19-8-11-13(21)14(23-9-10-4-2-1-3-5-10)15(24-11)18-7-6-12(20)17-16(18)22/h1-7,11,13-15,19,21H,8-9H2,(H,17,20,22)/t11-,13-,14+,15-/m0/s1.
What are the key properties of 1-[(2S,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxythiolan-2-yl]pyrimidine-2,4-dione?
1-[(2S,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxythiolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 350.40 g/mol, XLogP of 0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxythiolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 10784049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).