1-[(1R,4R,5R)-4-ethyl-1-fluoro-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione;1-[(1R,4R,5S)-1-fluoro-5-hydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione

C22H26F2N4O8 — CID 159003868

IUPAC1-[(1R,4R,5R)-4-ethyl-1-fluoro-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione;1-[(1R,4R,5S)-1-fluoro-5-hydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
SMILESCC[C@H]1OC(n2ccc(=O)[nH]c2=O)[C@@]2(F)C[C@]12C.O=c1ccn(C2O[C@H](CO)[C@@]3(O)C[C@]23F)c(=O)[nH]1
InChIInChI=1S/C12H15FN2O3.C10H11FN2O5/c1-3-7-11(2)6-12(11,13)9(18-7)15-5-4-8(16)14-10(15)17;11-9-4-10(9,17)5(3-14)18-7(9)13-2-1-6(15)12-8(13)16/h4-5,7,9H,3,6H2,1-2H3,(H,14,16,17);1-2,5,7,14,17H,3-4H2,(H,12,15,16)/t7-,9?,11-,12+;5-,7?,9+,10+/m11/s1
InChIKeyJRRDNODWRAYZJJ-BTIHKOPDSA-N
MW512.47 g/mol
LogP-0.77
Rot. Bonds4

About 1-[(1R,4R,5R)-4-ethyl-1-fluoro-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione;1-[(1R,4R,5S)-1-fluoro-5-hydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione

1-[(1R,4R,5R)-4-ethyl-1-fluoro-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione;1-[(1R,4R,5S)-1-fluoro-5-hydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione (PubChem CID 159003868) has the molecular formula C22H26F2N4O8 and a molecular weight of 512.47 g/mol. Its IUPAC name is 1-[(1R,4R,5R)-4-ethyl-1-fluoro-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione;1-[(1R,4R,5S)-1-fluoro-5-hydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R,4R,5R)-4-ethyl-1-fluoro-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione;1-[(1R,4R,5S)-1-fluoro-5-hydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
PubChem CID159003868
Molecular FormulaC22H26F2N4O8
Molecular Weight512.47 g/mol
Exact Mass512.17
IUPAC Name1-[(1R,4R,5R)-4-ethyl-1-fluoro-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione;1-[(1R,4R,5S)-1-fluoro-5-hydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
SMILESCC[C@H]1OC(n2ccc(=O)[nH]c2=O)[C@@]2(F)C[C@]12C.O=c1ccn(C2O[C@H](CO)[C@@]3(O)C[C@]23F)c(=O)[nH]1
InChIInChI=1S/C12H15FN2O3.C10H11FN2O5/c1-3-7-11(2)6-12(11,13)9(18-7)15-5-4-8(16)14-10(15)17;11-9-4-10(9,17)5(3-14)18-7(9)13-2-1-6(15)12-8(13)16/h4-5,7,9H,3,6H2,1-2H3,(H,14,16,17);1-2,5,7,14,17H,3-4H2,(H,12,15,16)/t7-,9?,11-,12+;5-,7?,9+,10+/m11/s1
InChIKeyJRRDNODWRAYZJJ-BTIHKOPDSA-N
XLogP-0.77
TPSA168.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.47
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[(1R,4R,5R)-4-ethyl-1-fluoro-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione;1-[(1R,4R,5S)-1-fluoro-5-hydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] butanoate
CID 150547436
1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 137381041
1-[(2R,4S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 154999119
1-[(2S,5S)-4,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 509512
1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58455422
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 134454244
1-[(2R,5R)-5-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 155149149
1-[3,3-difluoro-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 123360524
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(113C)methyloxolan-2-yl]pyrimidine-2,4-dione
CID 134258297
1-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174114354
1-[(2R,3S,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 130322404

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4R,5R)-4-ethyl-1-fluoro-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione;1-[(1R,4R,5S)-1-fluoro-5-hydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(1R,4R,5R)-4-ethyl-1-fluoro-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione;1-[(1R,4R,5S)-1-fluoro-5-hydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione (CID 159003868) is 1-[(1R,4R,5R)-4-ethyl-1-fluoro-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione;1-[(1R,4R,5S)-1-fluoro-5-hydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R,4R,5R)-4-ethyl-1-fluoro-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione;1-[(1R,4R,5S)-1-fluoro-5-hydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R,4R,5R)-4-ethyl-1-fluoro-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione;1-[(1R,4R,5S)-1-fluoro-5-hydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione is CC[C@H]1OC(n2ccc(=O)[nH]c2=O)[C@@]2(F)C[C@]12C.O=c1ccn(C2O[C@H](CO)[C@@]3(O)C[C@]23F)c(=O)[nH]1.
What is the InChIKey of 1-[(1R,4R,5R)-4-ethyl-1-fluoro-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione;1-[(1R,4R,5S)-1-fluoro-5-hydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione?
The InChIKey is JRRDNODWRAYZJJ-BTIHKOPDSA-N. The full InChI is InChI=1S/C12H15FN2O3.C10H11FN2O5/c1-3-7-11(2)6-12(11,13)9(18-7)15-5-4-8(16)14-10(15)17;11-9-4-10(9,17)5(3-14)18-7(9)13-2-1-6(15)12-8(13)16/h4-5,7,9H,3,6H2,1-2H3,(H,14,16,17);1-2,5,7,14,17H,3-4H2,(H,12,15,16)/t7-,9?,11-,12+;5-,7?,9+,10+/m11/s1.
What are the key properties of 1-[(1R,4R,5R)-4-ethyl-1-fluoro-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione;1-[(1R,4R,5S)-1-fluoro-5-hydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione?
1-[(1R,4R,5R)-4-ethyl-1-fluoro-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione;1-[(1R,4R,5S)-1-fluoro-5-hydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione has a molecular weight of 512.47 g/mol, XLogP of -0.77, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4R,5R)-4-ethyl-1-fluoro-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione;1-[(1R,4R,5S)-1-fluoro-5-hydroxy-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 159003868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).