1-[(3R,5R)-5-fluoro-3-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one

C16H17FN2O4S — CID 167036461

IUPAC1-[(3R,5R)-5-fluoro-3-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1ccn(C2O[C@](F)(COCc3ccccc3)C[C@H]2O)c(=S)[nH]1
InChIInChI=1S/C16H17FN2O4S/c17-16(10-22-9-11-4-2-1-3-5-11)8-12(20)14(23-16)19-7-6-13(21)18-15(19)24/h1-7,12,14,20H,8-10H2,(H,18,21,24)/t12-,14?,16+/m1/s1
InChIKeyYZDVIGLTOFTRLN-LGKIWNRFSA-N
MW352.39 g/mol
LogP2.07
Rot. Bonds5

About 1-[(3R,5R)-5-fluoro-3-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one

1-[(3R,5R)-5-fluoro-3-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 167036461) has the molecular formula C16H17FN2O4S and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-[(3R,5R)-5-fluoro-3-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(3R,5R)-5-fluoro-3-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
PubChem CID167036461
Molecular FormulaC16H17FN2O4S
Molecular Weight352.39 g/mol
Exact Mass352.09
IUPAC Name1-[(3R,5R)-5-fluoro-3-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1ccn(C2O[C@](F)(COCc3ccccc3)C[C@H]2O)c(=S)[nH]1
InChIInChI=1S/C16H17FN2O4S/c17-16(10-22-9-11-4-2-1-3-5-11)8-12(20)14(23-16)19-7-6-13(21)18-15(19)24/h1-7,12,14,20H,8-10H2,(H,18,21,24)/t12-,14?,16+/m1/s1
InChIKeyYZDVIGLTOFTRLN-LGKIWNRFSA-N
XLogP2.07
TPSA76.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3S,4S,5R)-5-(difluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118294339
1-[(2R,3S,4S,5R)-5-(fluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 122516438
[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 123417539
1-[(1S,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 57310848
1-[5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123486478
1-[(3R,6R)-6-hydroxy-1-(hydroxymethyl)-4-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]-2-sulfanylidenepyrimidin-4-one
CID 166116539
1-[(1R,2R,3R,4R)-2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 10574236
1-[(2R,3R,4S,5R)-5-(azidomethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 72714144
(2S,3S,4R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolane-2-sulfonic acid
CID 175292036
propan-2-yl 2-[[[4-hydroxy-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123545863
[(1R,3R)-3-(2,4-dioxopyrimidin-1-yl)-7-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl benzoate
CID 146892394
1-[(2R,3R,4S,5S)-5-(bromomethyl)-3-hydroxy-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70169760

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-5-fluoro-3-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[(3R,5R)-5-fluoro-3-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one (CID 167036461) is 1-[(3R,5R)-5-fluoro-3-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(3R,5R)-5-fluoro-3-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[(3R,5R)-5-fluoro-3-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one is O=c1ccn(C2O[C@](F)(COCc3ccccc3)C[C@H]2O)c(=S)[nH]1.
What is the InChIKey of 1-[(3R,5R)-5-fluoro-3-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is YZDVIGLTOFTRLN-LGKIWNRFSA-N. The full InChI is InChI=1S/C16H17FN2O4S/c17-16(10-22-9-11-4-2-1-3-5-11)8-12(20)14(23-16)19-7-6-13(21)18-15(19)24/h1-7,12,14,20H,8-10H2,(H,18,21,24)/t12-,14?,16+/m1/s1.
What are the key properties of 1-[(3R,5R)-5-fluoro-3-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
1-[(3R,5R)-5-fluoro-3-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 352.39 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R)-5-fluoro-3-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 167036461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).