1-[(1S,3R,5R,6R)-3-(fluoromethyl)-2-hydroxy-6-methyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrimidine-2,4-dione

C12H13FN2O6 — CID 129152338

IUPAC1-[(1S,3R,5R,6R)-3-(fluoromethyl)-2-hydroxy-6-methyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrimidine-2,4-dione
SMILESC[C@@]12OCO[C@@]13C(O)[C@@]3(CF)O[C@H]2n1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H13FN2O6/c1-10-8(15-3-2-6(16)14-9(15)18)21-11(4-13)7(17)12(10,11)20-5-19-10/h2-3,7-8,17H,4-5H2,1H3,(H,14,16,18)/t7?,8-,10+,11-,12+/m1/s1
InChIKeyYZAXGBIVBNOYFY-XZVLRXBCSA-N
MW300.24 g/mol
LogP-1.35
Rot. Bonds2

About 1-[(1S,3R,5R,6R)-3-(fluoromethyl)-2-hydroxy-6-methyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrimidine-2,4-dione

1-[(1S,3R,5R,6R)-3-(fluoromethyl)-2-hydroxy-6-methyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrimidine-2,4-dione (PubChem CID 129152338) has the molecular formula C12H13FN2O6 and a molecular weight of 300.24 g/mol. Its IUPAC name is 1-[(1S,3R,5R,6R)-3-(fluoromethyl)-2-hydroxy-6-methyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1S,3R,5R,6R)-3-(fluoromethyl)-2-hydroxy-6-methyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrimidine-2,4-dione
PubChem CID129152338
Molecular FormulaC12H13FN2O6
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC Name1-[(1S,3R,5R,6R)-3-(fluoromethyl)-2-hydroxy-6-methyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrimidine-2,4-dione
SMILESC[C@@]12OCO[C@@]13C(O)[C@@]3(CF)O[C@H]2n1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H13FN2O6/c1-10-8(15-3-2-6(16)14-9(15)18)21-11(4-13)7(17)12(10,11)20-5-19-10/h2-3,7-8,17H,4-5H2,1H3,(H,14,16,18)/t7?,8-,10+,11-,12+/m1/s1
InChIKeyYZAXGBIVBNOYFY-XZVLRXBCSA-N
XLogP-1.35
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(1S,3R,5R,6R)-3-(fluoromethyl)-2-hydroxy-6-methyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(1R,3R,5R)-4,4-difluoro-1-(fluoromethyl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione
CID 129150110
1-(6-ethynyl-3-fluoro-2-hydroxy-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl)pyrimidine-2,4-dione
CID 123843202
1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118012832
1-[(3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118594350
1-[(2R,3R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118019517
1-[(2R,3R,4S,5S)-5-ethyl-3,5-difluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 163602182
1-[(2R,5R)-5-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 155149149
1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 137381041
1-[3,3-difluoro-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 123360524
[3-[(1S,3R,5R,6R)-3-(fluoromethyl)-2-hydroxy-6-methyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]-2,6-dioxopyrimidin-1-yl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134366140
1-[5-fluoro-3-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 123897857
1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58455422

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R,5R,6R)-3-(fluoromethyl)-2-hydroxy-6-methyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(1S,3R,5R,6R)-3-(fluoromethyl)-2-hydroxy-6-methyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrimidine-2,4-dione (CID 129152338) is 1-[(1S,3R,5R,6R)-3-(fluoromethyl)-2-hydroxy-6-methyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1S,3R,5R,6R)-3-(fluoromethyl)-2-hydroxy-6-methyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1S,3R,5R,6R)-3-(fluoromethyl)-2-hydroxy-6-methyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrimidine-2,4-dione is C[C@@]12OCO[C@@]13C(O)[C@@]3(CF)O[C@H]2n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(1S,3R,5R,6R)-3-(fluoromethyl)-2-hydroxy-6-methyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrimidine-2,4-dione?
The InChIKey is YZAXGBIVBNOYFY-XZVLRXBCSA-N. The full InChI is InChI=1S/C12H13FN2O6/c1-10-8(15-3-2-6(16)14-9(15)18)21-11(4-13)7(17)12(10,11)20-5-19-10/h2-3,7-8,17H,4-5H2,1H3,(H,14,16,18)/t7?,8-,10+,11-,12+/m1/s1.
What are the key properties of 1-[(1S,3R,5R,6R)-3-(fluoromethyl)-2-hydroxy-6-methyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrimidine-2,4-dione?
1-[(1S,3R,5R,6R)-3-(fluoromethyl)-2-hydroxy-6-methyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrimidine-2,4-dione has a molecular weight of 300.24 g/mol, XLogP of -1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R,5R,6R)-3-(fluoromethyl)-2-hydroxy-6-methyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 129152338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).