4-amino-1-[(2R,5S)-3,3-difluoro-5-(fluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C10H12F3N3O3 — CID 144829016

IUPAC4-amino-1-[(2R,5S)-3,3-difluoro-5-(fluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@@](CO)(CF)CC2(F)F)c(=O)n1
InChIInChI=1S/C10H12F3N3O3/c11-4-9(5-17)3-10(12,13)7(19-9)16-2-1-6(14)15-8(16)18/h1-2,7,17H,3-5H2,(H2,14,15,18)/t7-,9-/m1/s1
InChIKeyNUTMBFBLVWGTEA-VXNVDRBHSA-N
MW279.22 g/mol
LogP0.08
Rot. Bonds3

About 4-amino-1-[(2R,5S)-3,3-difluoro-5-(fluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,5S)-3,3-difluoro-5-(fluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 144829016) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is 4-amino-1-[(2R,5S)-3,3-difluoro-5-(fluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,5S)-3,3-difluoro-5-(fluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID144829016
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Name4-amino-1-[(2R,5S)-3,3-difluoro-5-(fluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@@](CO)(CF)CC2(F)F)c(=O)n1
InChIInChI=1S/C10H12F3N3O3/c11-4-9(5-17)3-10(12,13)7(19-9)16-2-1-6(14)15-8(16)18/h1-2,7,17H,3-5H2,(H2,14,15,18)/t7-,9-/m1/s1
InChIKeyNUTMBFBLVWGTEA-VXNVDRBHSA-N
XLogP0.08
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 134312316
4-amino-1-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 123389175
4-amino-1-[(2R,3R,4R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 24885222
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635
4-amino-1-[(3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58855695
potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide
CID 156727396
4-amino-1-[(2R,4R,5R)-5-ethynyl-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23519644
4-amino-1-[(2S,3S,5R,7R)-6,6-difluoro-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]pyrimidin-2-one
CID 149183928
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71621665

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5S)-3,3-difluoro-5-(fluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,5S)-3,3-difluoro-5-(fluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 144829016) is 4-amino-1-[(2R,5S)-3,3-difluoro-5-(fluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,5S)-3,3-difluoro-5-(fluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,5S)-3,3-difluoro-5-(fluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is Nc1ccn([C@@H]2O[C@@](CO)(CF)CC2(F)F)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,5S)-3,3-difluoro-5-(fluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is NUTMBFBLVWGTEA-VXNVDRBHSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c11-4-9(5-17)3-10(12,13)7(19-9)16-2-1-6(14)15-8(16)18/h1-2,7,17H,3-5H2,(H2,14,15,18)/t7-,9-/m1/s1.
What are the key properties of 4-amino-1-[(2R,5S)-3,3-difluoro-5-(fluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,5S)-3,3-difluoro-5-(fluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 279.22 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,5S)-3,3-difluoro-5-(fluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 144829016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).