4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one

C10H11F4N3O4 — CID 118596007

IUPAC4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@@](CO)(C(F)(F)F)[C@@H](O)[C@H]2F)c(=O)n1
InChIInChI=1S/C10H11F4N3O4/c11-5-6(19)9(3-18,10(12,13)14)21-7(5)17-2-1-4(15)16-8(17)20/h1-2,5-7,18-19H,3H2,(H2,15,16,20)/t5-,6+,7-,9-/m1/s1
InChIKeyQDGLOKAVEDRCPZ-JVZYCSMKSA-N
MW313.21 g/mol
LogP-0.65
Rot. Bonds2

About 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 118596007) has the molecular formula C10H11F4N3O4 and a molecular weight of 313.21 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID118596007
Molecular FormulaC10H11F4N3O4
Molecular Weight313.21 g/mol
Exact Mass313.07
IUPAC Name4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@@](CO)(C(F)(F)F)[C@@H](O)[C@H]2F)c(=O)n1
InChIInChI=1S/C10H11F4N3O4/c11-5-6(19)9(3-18,10(12,13)14)21-7(5)17-2-1-4(15)16-8(17)20/h1-2,5-7,18-19H,3H2,(H2,15,16,20)/t5-,6+,7-,9-/m1/s1
InChIKeyQDGLOKAVEDRCPZ-JVZYCSMKSA-N
XLogP-0.65
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(2R,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methylsulfanyloxolan-2-yl]pyrimidin-2-one
CID 71761488
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate
CID 129150056
4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 78137269
4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-propa-1,2-dienyloxolan-2-yl]pyrimidin-2-one
CID 121430262
4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677597
4-amino-1-[4-fluoro-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one
CID 75309060
4-amino-1-[(2R,3R,4R,5R)-5-(1-azidoethenyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 155149152
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one;1-methyltriazole
CID 144985418
4-amino-1-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59795629
4-amino-1-[(2R,3S,4R,5R)-5-(2-azidoethoxy)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 155466139
4-amino-1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 21117608

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one (CID 118596007) is 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one is Nc1ccn([C@@H]2O[C@@](CO)(C(F)(F)F)[C@@H](O)[C@H]2F)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is QDGLOKAVEDRCPZ-JVZYCSMKSA-N. The full InChI is InChI=1S/C10H11F4N3O4/c11-5-6(19)9(3-18,10(12,13)14)21-7(5)17-2-1-4(15)16-8(17)20/h1-2,5-7,18-19H,3H2,(H2,15,16,20)/t5-,6+,7-,9-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 313.21 g/mol, XLogP of -0.65, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 118596007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).