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

C9H10F3N3O4 — CID 170388493

IUPAC4-amino-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2O[C@](F)(CO)[C@@H](O)[C@@H]2F)cc1F
InChIInChI=1S/C9H10F3N3O4/c10-3-1-15(8(18)14-6(3)13)7-4(11)5(17)9(12,2-16)19-7/h1,4-5,7,16-17H,2H2,(H2,13,14,18)/t4-,5-,7+,9+/m0/s1
InChIKeySSRCNKLBHDJUBN-BWDYXRCQSA-N
MW281.19 g/mol
LogP-1.15
Rot. Bonds2

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

4-amino-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one (PubChem CID 170388493) has the molecular formula C9H10F3N3O4 and a molecular weight of 281.19 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
PubChem CID170388493
Molecular FormulaC9H10F3N3O4
Molecular Weight281.19 g/mol
Exact Mass281.06
IUPAC Name4-amino-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2O[C@](F)(CO)[C@@H](O)[C@@H]2F)cc1F
InChIInChI=1S/C9H10F3N3O4/c10-3-1-15(8(18)14-6(3)13)7-4(11)5(17)9(12,2-16)19-7/h1,4-5,7,16-17H,2H2,(H2,13,14,18)/t4-,5-,7+,9+/m0/s1
InChIKeySSRCNKLBHDJUBN-BWDYXRCQSA-N
XLogP-1.15
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carboxamide
CID 169068486
4-amino-1-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 25050612
4-amino-5-fluoro-1-[(2R,3S,4R,5S)-3-fluoro-5-(fluoromethyl)-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one
CID 170387838
4-amino-5-fluoro-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23317943
[(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate
CID 178041307
4-amino-5-fluoro-1-[(2S,5R)-4-hydroxy-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 69266686
4-amino-5-chloro-1-[(2R,3S,4R,5R)-5-(difluoromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 118299723
4-amino-1-[(2R,3S,4R,5R)-5-(2-aminoethoxy)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 155466200
4-amino-5-fluoro-1-[(5S)-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one;cyclopropane
CID 169190517
4-amino-1-[(2R,3S,4R,5S)-5-cyclopropyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
CID 170213330
4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 57309584
4-amino-5-fluoro-1-[(2R,4R)-4-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70294697

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one (CID 170388493) is 4-amino-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one is Nc1nc(=O)n([C@@H]2O[C@](F)(CO)[C@@H](O)[C@@H]2F)cc1F.
What is the InChIKey of 4-amino-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one?
The InChIKey is SSRCNKLBHDJUBN-BWDYXRCQSA-N. The full InChI is InChI=1S/C9H10F3N3O4/c10-3-1-15(8(18)14-6(3)13)7-4(11)5(17)9(12,2-16)19-7/h1,4-5,7,16-17H,2H2,(H2,13,14,18)/t4-,5-,7+,9+/m0/s1.
What are the key properties of 4-amino-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one?
4-amino-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one has a molecular weight of 281.19 g/mol, XLogP of -1.15, 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,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one is sourced from PubChem (CID 170388493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).