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

C9H12FN3O3S — CID 145072904

IUPAC4-amino-1-[(2R,3S,4S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2SC(CO)[C@@H](O)[C@@H]2F)c(=O)n1
InChIInChI=1S/C9H12FN3O3S/c10-6-7(15)4(3-14)17-8(6)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H2,11,12,16)/t4?,6-,7+,8+/m0/s1
InChIKeyNIDPJRZOVFIBQB-AUXBNOSTSA-N
MW261.28 g/mol
LogP-0.87
Rot. Bonds2

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

4-amino-1-[(2R,3S,4S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one (PubChem CID 145072904) has the molecular formula C9H12FN3O3S and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,4S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
PubChem CID145072904
Molecular FormulaC9H12FN3O3S
Molecular Weight261.28 g/mol
Exact Mass261.06
IUPAC Name4-amino-1-[(2R,3S,4S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2SC(CO)[C@@H](O)[C@@H]2F)c(=O)n1
InChIInChI=1S/C9H12FN3O3S/c10-6-7(15)4(3-14)17-8(6)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H2,11,12,16)/t4?,6-,7+,8+/m0/s1
InChIKeyNIDPJRZOVFIBQB-AUXBNOSTSA-N
XLogP-0.87
TPSA101.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-1-[(2S,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 57240138
4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 11108044
4-amino-1-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidin-2-one
CID 175677677
4-amino-1-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 155736143
4-amino-1-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59795629
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methyl [(2R,3S,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl] hydrogen phosphate
CID 167592048
4-amino-1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 21117608
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 165408942
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-4-(fluoroamino)pyrimidin-2-one
CID 89421474
tert-butyl 2-[[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
CID 155057293
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl acetate
CID 165408893
[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methyl-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphonic acid
CID 130335508

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3S,4S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one (CID 145072904) is 4-amino-1-[(2R,3S,4S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3S,4S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3S,4S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one is Nc1ccn([C@@H]2SC(CO)[C@@H](O)[C@@H]2F)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,3S,4S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one?
The InChIKey is NIDPJRZOVFIBQB-AUXBNOSTSA-N. The full InChI is InChI=1S/C9H12FN3O3S/c10-6-7(15)4(3-14)17-8(6)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H2,11,12,16)/t4?,6-,7+,8+/m0/s1.
What are the key properties of 4-amino-1-[(2R,3S,4S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3S,4S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one has a molecular weight of 261.28 g/mol, XLogP of -0.87, 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)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 145072904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).