1-[(1R,3R,5R)-4,4-difluoro-1-(fluoromethyl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione

C10H9F3N2O5 — CID 129150110

IUPAC1-[(1R,3R,5R)-4,4-difluoro-1-(fluoromethyl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@]3(CF)C(O)[C@]3(O)C2(F)F)c(=O)[nH]1
InChIInChI=1S/C10H9F3N2O5/c11-3-8-5(17)9(8,19)10(12,13)6(20-8)15-2-1-4(16)14-7(15)18/h1-2,5-6,17,19H,3H2,(H,14,16,18)/t5?,6-,8-,9-/m1/s1
InChIKeyLUGXNIBBFHKRIA-IYDUGKLZSA-N
MW294.19 g/mol
LogP-1.49
Rot. Bonds2

About 1-[(1R,3R,5R)-4,4-difluoro-1-(fluoromethyl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione

1-[(1R,3R,5R)-4,4-difluoro-1-(fluoromethyl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione (PubChem CID 129150110) has the molecular formula C10H9F3N2O5 and a molecular weight of 294.19 g/mol. Its IUPAC name is 1-[(1R,3R,5R)-4,4-difluoro-1-(fluoromethyl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R,3R,5R)-4,4-difluoro-1-(fluoromethyl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione
PubChem CID129150110
Molecular FormulaC10H9F3N2O5
Molecular Weight294.19 g/mol
Exact Mass294.05
IUPAC Name1-[(1R,3R,5R)-4,4-difluoro-1-(fluoromethyl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@]3(CF)C(O)[C@]3(O)C2(F)F)c(=O)[nH]1
InChIInChI=1S/C10H9F3N2O5/c11-3-8-5(17)9(8,19)10(12,13)6(20-8)15-2-1-4(16)14-7(15)18/h1-2,5-6,17,19H,3H2,(H,14,16,18)/t5?,6-,8-,9-/m1/s1
InChIKeyLUGXNIBBFHKRIA-IYDUGKLZSA-N
XLogP-1.49
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 5-1.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-[5-fluoro-3-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 123897857
1-[(2R,3R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118019517
1-[(3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118594350
1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118012832
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126723732
1-[(2R,3R,4S,5S)-5-ethyl-3,5-difluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 163602182
1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione
CID 175678014
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129150342
1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 137381041
1-[(2R,3R,4S,5S)-5-ethyl-5-fluoro-3,4-dihydroxy-3-prop-1-en-2-yloxolan-2-yl]pyrimidine-2,4-dione
CID 163548006
1-[(1S,2R,4R,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 23624086

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R,5R)-4,4-difluoro-1-(fluoromethyl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione?
The IUPAC name of 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) is 1-[(1R,3R,5R)-4,4-difluoro-1-(fluoromethyl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R,3R,5R)-4,4-difluoro-1-(fluoromethyl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R,3R,5R)-4,4-difluoro-1-(fluoromethyl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@]3(CF)C(O)[C@]3(O)C2(F)F)c(=O)[nH]1.
What is the InChIKey of 1-[(1R,3R,5R)-4,4-difluoro-1-(fluoromethyl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione?
The InChIKey is LUGXNIBBFHKRIA-IYDUGKLZSA-N. The full InChI is InChI=1S/C10H9F3N2O5/c11-3-8-5(17)9(8,19)10(12,13)6(20-8)15-2-1-4(16)14-7(15)18/h1-2,5-6,17,19H,3H2,(H,14,16,18)/t5?,6-,8-,9-/m1/s1.
What are the key properties of 1-[(1R,3R,5R)-4,4-difluoro-1-(fluoromethyl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione?
1-[(1R,3R,5R)-4,4-difluoro-1-(fluoromethyl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione has a molecular weight of 294.19 g/mol, XLogP of -1.49, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R,5R)-4,4-difluoro-1-(fluoromethyl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 129150110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).