4-amino-1-[(1R,3R,4R,5R)-4-fluoro-5,6-dihydroxy-1-(2,2,2-trifluoroethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one

C11H11F4N3O4 — CID 129151933

IUPAC4-amino-1-[(1R,3R,4R,5R)-4-fluoro-5,6-dihydroxy-1-(2,2,2-trifluoroethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@]3(CC(F)(F)F)C(O)[C@]3(O)[C@H]2F)c(=O)n1
InChIInChI=1S/C11H11F4N3O4/c12-5-6(18-2-1-4(16)17-8(18)20)22-9(3-10(13,14)15)7(19)11(5,9)21/h1-2,5-7,19,21H,3H2,(H2,16,17,20)/t5-,6+,7?,9+,11+/m0/s1
InChIKeyDIIUHFJXJXOSRP-QMPWVDAASA-N
MW325.22 g/mol
LogP-0.51
Rot. Bonds2

About 4-amino-1-[(1R,3R,4R,5R)-4-fluoro-5,6-dihydroxy-1-(2,2,2-trifluoroethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one

4-amino-1-[(1R,3R,4R,5R)-4-fluoro-5,6-dihydroxy-1-(2,2,2-trifluoroethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one (PubChem CID 129151933) has the molecular formula C11H11F4N3O4 and a molecular weight of 325.22 g/mol. Its IUPAC name is 4-amino-1-[(1R,3R,4R,5R)-4-fluoro-5,6-dihydroxy-1-(2,2,2-trifluoroethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(1R,3R,4R,5R)-4-fluoro-5,6-dihydroxy-1-(2,2,2-trifluoroethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one
PubChem CID129151933
Molecular FormulaC11H11F4N3O4
Molecular Weight325.22 g/mol
Exact Mass325.07
IUPAC Name4-amino-1-[(1R,3R,4R,5R)-4-fluoro-5,6-dihydroxy-1-(2,2,2-trifluoroethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@]3(CC(F)(F)F)C(O)[C@]3(O)[C@H]2F)c(=O)n1
InChIInChI=1S/C11H11F4N3O4/c12-5-6(18-2-1-4(16)17-8(18)20)22-9(3-10(13,14)15)7(19)11(5,9)21/h1-2,5-7,19,21H,3H2,(H2,16,17,20)/t5-,6+,7?,9+,11+/m0/s1
InChIKeyDIIUHFJXJXOSRP-QMPWVDAASA-N
XLogP-0.51
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.22
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-amino-1-[(1R,3R,4R,5R)-4-fluoro-5,6-dihydroxy-1-(2,2,2-trifluoroethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one with MolForge

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Related Compounds

4-amino-1-[(1R,3R,4R,5R)-4-fluoro-5,6-dihydroxy-1-(3-methylbutyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one
CID 155070093
4-amino-1-(4-fluoro-5,6-dihydroxy-1-prop-1-en-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-one
CID 123181253
4-amino-1-[4-fluoro-5,6-dihydroxy-1-(3-methylbut-1-enyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one
CID 123615407
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one
CID 118596007
4-amino-1-[6-(2-amino-3-methylbutoxy)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one
CID 138526618
[(1R,3R,4S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-5-hydroxy-1-(methylsulfanylmethyl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 139513621
[(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 126723858
[[3-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-5-hydroxy-6-(2-methylpropyl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123187633
4-amino-1-[(2R,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methylsulfanyloxolan-2-yl]pyrimidin-2-one
CID 71761488
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71621665
4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677597
4-amino-1-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59795629

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(1R,3R,4R,5R)-4-fluoro-5,6-dihydroxy-1-(2,2,2-trifluoroethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(1R,3R,4R,5R)-4-fluoro-5,6-dihydroxy-1-(2,2,2-trifluoroethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one (CID 129151933) is 4-amino-1-[(1R,3R,4R,5R)-4-fluoro-5,6-dihydroxy-1-(2,2,2-trifluoroethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(1R,3R,4R,5R)-4-fluoro-5,6-dihydroxy-1-(2,2,2-trifluoroethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(1R,3R,4R,5R)-4-fluoro-5,6-dihydroxy-1-(2,2,2-trifluoroethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one is Nc1ccn([C@@H]2O[C@]3(CC(F)(F)F)C(O)[C@]3(O)[C@H]2F)c(=O)n1.
What is the InChIKey of 4-amino-1-[(1R,3R,4R,5R)-4-fluoro-5,6-dihydroxy-1-(2,2,2-trifluoroethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one?
The InChIKey is DIIUHFJXJXOSRP-QMPWVDAASA-N. The full InChI is InChI=1S/C11H11F4N3O4/c12-5-6(18-2-1-4(16)17-8(18)20)22-9(3-10(13,14)15)7(19)11(5,9)21/h1-2,5-7,19,21H,3H2,(H2,16,17,20)/t5-,6+,7?,9+,11+/m0/s1.
What are the key properties of 4-amino-1-[(1R,3R,4R,5R)-4-fluoro-5,6-dihydroxy-1-(2,2,2-trifluoroethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one?
4-amino-1-[(1R,3R,4R,5R)-4-fluoro-5,6-dihydroxy-1-(2,2,2-trifluoroethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one has a molecular weight of 325.22 g/mol, XLogP of -0.51, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(1R,3R,4R,5R)-4-fluoro-5,6-dihydroxy-1-(2,2,2-trifluoroethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one is sourced from PubChem (CID 129151933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).