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

C10H13F2N3O5 — CID 170390515

IUPAC4-amino-5-fluoro-1-[(3S,4R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]pyrimidin-2-one
SMILESNc1nc(=O)n([C@]2(O)CO[C@@](CO)(CF)[C@H]2O)cc1F
InChIInChI=1S/C10H13F2N3O5/c11-2-9(3-16)7(17)10(19,4-20-9)15-1-5(12)6(13)14-8(15)18/h1,7,16-17,19H,2-4H2,(H2,13,14,18)/t7-,9-,10+/m1/s1
InChIKeyJURAPZMRXSAWEA-QNSHHTMESA-N
MW293.23 g/mol
LogP-2.30
Rot. Bonds3

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

4-amino-5-fluoro-1-[(3S,4R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]pyrimidin-2-one (PubChem CID 170390515) has the molecular formula C10H13F2N3O5 and a molecular weight of 293.23 g/mol. Its IUPAC name is 4-amino-5-fluoro-1-[(3S,4R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-fluoro-1-[(3S,4R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]pyrimidin-2-one
PubChem CID170390515
Molecular FormulaC10H13F2N3O5
Molecular Weight293.23 g/mol
Exact Mass293.08
IUPAC Name4-amino-5-fluoro-1-[(3S,4R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]pyrimidin-2-one
SMILESNc1nc(=O)n([C@]2(O)CO[C@@](CO)(CF)[C@H]2O)cc1F
InChIInChI=1S/C10H13F2N3O5/c11-2-9(3-16)7(17)10(19,4-20-9)15-1-5(12)6(13)14-8(15)18/h1,7,16-17,19H,2-4H2,(H2,13,14,18)/t7-,9-,10+/m1/s1
InChIKeyJURAPZMRXSAWEA-QNSHHTMESA-N
XLogP-2.30
TPSA130.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 5-2.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2S,3R,4S,5R)-2-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-amino-5-fluoropyrimidin-2-one
CID 69227302
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-[(2R,4R)-4-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70294697
4-amino-1-[(2R,3S,4R,5R)-2-benzoyl-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 70004236
4-amino-5-fluoro-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(methylamino)oxolan-2-yl]pyrimidin-2-one
CID 69036348
4-amino-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 170388493
[[(2R,3R,4S)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 134366203
4-amino-1-[(2S,3R,4S,5R)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 141164748
4-amino-1-[(2R,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
CID 139752497
4-amino-5-fluoro-1-[(1R,2R,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]pyrimidin-2-one
CID 11572312
4-amino-5-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethane
CID 160959975
4-amino-1-[(2S,3R,4S,5R)-2-benzoyl-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
CID 66643426

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-1-[(3S,4R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-5-fluoro-1-[(3S,4R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]pyrimidin-2-one (CID 170390515) is 4-amino-5-fluoro-1-[(3S,4R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-5-fluoro-1-[(3S,4R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-5-fluoro-1-[(3S,4R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]pyrimidin-2-one is Nc1nc(=O)n([C@]2(O)CO[C@@](CO)(CF)[C@H]2O)cc1F.
What is the InChIKey of 4-amino-5-fluoro-1-[(3S,4R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]pyrimidin-2-one?
The InChIKey is JURAPZMRXSAWEA-QNSHHTMESA-N. The full InChI is InChI=1S/C10H13F2N3O5/c11-2-9(3-16)7(17)10(19,4-20-9)15-1-5(12)6(13)14-8(15)18/h1,7,16-17,19H,2-4H2,(H2,13,14,18)/t7-,9-,10+/m1/s1.
What are the key properties of 4-amino-5-fluoro-1-[(3S,4R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]pyrimidin-2-one?
4-amino-5-fluoro-1-[(3S,4R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]pyrimidin-2-one has a molecular weight of 293.23 g/mol, XLogP of -2.30, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-fluoro-1-[(3S,4R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]pyrimidin-2-one is sourced from PubChem (CID 170390515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).