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

C9H11F2N3O3 — CID 134312316

IUPAC4-amino-1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn(C2O[C@H](CO)CC2(F)F)c(=O)n1
InChIInChI=1S/C9H11F2N3O3/c10-9(11)3-5(4-15)17-7(9)14-2-1-6(12)13-8(14)16/h1-2,5,7,15H,3-4H2,(H2,12,13,16)/t5-,7?/m0/s1
InChIKeyVIRXEXFEGDYSIV-DSEUIKHZSA-N
MW247.20 g/mol
LogP-0.26
Rot. Bonds2

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

4-amino-1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 134312316) has the molecular formula C9H11F2N3O3 and a molecular weight of 247.20 g/mol. Its IUPAC name is 4-amino-1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID134312316
Molecular FormulaC9H11F2N3O3
Molecular Weight247.20 g/mol
Exact Mass247.08
IUPAC Name4-amino-1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn(C2O[C@H](CO)CC2(F)F)c(=O)n1
InChIInChI=1S/C9H11F2N3O3/c10-9(11)3-5(4-15)17-7(9)14-2-1-6(12)13-8(14)16/h1-2,5,7,15H,3-4H2,(H2,12,13,16)/t5-,7?/m0/s1
InChIKeyVIRXEXFEGDYSIV-DSEUIKHZSA-N
XLogP-0.26
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;tert-butyl formate;methanol
CID 145274404
4-amino-1-[(4R,6S)-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-yl]pyrimidin-2-one
CID 143920104
4-amino-1-[3,3-difluoro-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 144532425
4-amino-1-[3,3-difluoro-5-(1-hydroxypropyl)oxolan-2-yl]pyrimidin-2-one
CID 91356590
4-amino-1-[(2R,5S)-3,3-difluoro-5-[(4,4,4-trifluorobutylamino)methyl]oxolan-2-yl]pyrimidin-2-one
CID 162557101
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
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-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
4-amino-1-[(2R)-5-[[3-(aminomethylidene)-4-oxopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
CID 162568965
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-[(2R,5S)-3,3-difluoro-5-(fluoromethyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 144829016
4-amino-1-[(3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58855695

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 134312316) is 4-amino-1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is Nc1ccn(C2O[C@H](CO)CC2(F)F)c(=O)n1.
What is the InChIKey of 4-amino-1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is VIRXEXFEGDYSIV-DSEUIKHZSA-N. The full InChI is InChI=1S/C9H11F2N3O3/c10-9(11)3-5(4-15)17-7(9)14-2-1-6(12)13-8(14)16/h1-2,5,7,15H,3-4H2,(H2,12,13,16)/t5-,7?/m0/s1.
What are the key properties of 4-amino-1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 247.20 g/mol, XLogP of -0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 134312316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).