6-[[(2S,3S,4S,5S)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-2-one

C9H12FN3O5 — CID 22866482

IUPAC6-[[(2S,3S,4S,5S)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-2-one
SMILESO=c1nccc(N[C@H]2O[C@@H](CO)[C@H](O)[C@]2(O)F)[nH]1
InChIInChI=1S/C9H12FN3O5/c10-9(17)6(15)4(3-14)18-7(9)12-5-1-2-11-8(16)13-5/h1-2,4,6-7,14-15,17H,3H2,(H2,11,12,13,16)/t4-,6-,7-,9+/m0/s1
InChIKeyKZXLCILIJGJZMS-XKNDKXDVSA-N
MW261.21 g/mol
LogP-2.08
Rot. Bonds3

About 6-[[(2S,3S,4S,5S)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-2-one

6-[[(2S,3S,4S,5S)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-2-one (PubChem CID 22866482) has the molecular formula C9H12FN3O5 and a molecular weight of 261.21 g/mol. Its IUPAC name is 6-[[(2S,3S,4S,5S)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-[[(2S,3S,4S,5S)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-2-one
PubChem CID22866482
Molecular FormulaC9H12FN3O5
Molecular Weight261.21 g/mol
Exact Mass261.08
IUPAC Name6-[[(2S,3S,4S,5S)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-2-one
SMILESO=c1nccc(N[C@H]2O[C@@H](CO)[C@H](O)[C@]2(O)F)[nH]1
InChIInChI=1S/C9H12FN3O5/c10-9(17)6(15)4(3-14)18-7(9)12-5-1-2-11-8(16)13-5/h1-2,4,6-7,14-15,17H,3H2,(H2,11,12,13,16)/t4-,6-,7-,9+/m0/s1
InChIKeyKZXLCILIJGJZMS-XKNDKXDVSA-N
XLogP-2.08
TPSA127.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 5-2.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one
CID 23277867
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[1,2-c]pyrimidin-5-one
CID 90677901
6-amino-3-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one
CID 136231058
6-[[(2R,3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-5-iodo-1H-pyrimidin-2-one
CID 67700084
[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]azanium;chloride
CID 135501939
6-[[(3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]amino]-1H-pyrimidin-2-one
CID 54295170
6-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-2-one
CID 22794253
[hydroxy-[(3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(2-oxo-1H-pyrimidin-6-yl)amino]oxolan-3-yl]oxyphosphoryl] phosphono hydrogen phosphate
CID 54001794
6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-2-one
CID 54266439
6-[hydroxymethyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1H-pyrimidin-2-one
CID 67451554
6-[[(3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-5-iodo-1H-pyrimidin-2-one
CID 21308422
6-[[(2S,3S,4S,5R)-3-fluoro-3,4-dihydroxy-5-[hydroxy(iodo)methyl]oxolan-2-yl]amino]-1H-pyrimidin-2-one
CID 22866481

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S,3S,4S,5S)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-2-one?
The IUPAC name of 6-[[(2S,3S,4S,5S)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-2-one (CID 22866482) is 6-[[(2S,3S,4S,5S)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-2-one.
What is the SMILES notation for 6-[[(2S,3S,4S,5S)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-2-one?
The canonical SMILES for 6-[[(2S,3S,4S,5S)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-2-one is O=c1nccc(N[C@H]2O[C@@H](CO)[C@H](O)[C@]2(O)F)[nH]1.
What is the InChIKey of 6-[[(2S,3S,4S,5S)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-2-one?
The InChIKey is KZXLCILIJGJZMS-XKNDKXDVSA-N. The full InChI is InChI=1S/C9H12FN3O5/c10-9(17)6(15)4(3-14)18-7(9)12-5-1-2-11-8(16)13-5/h1-2,4,6-7,14-15,17H,3H2,(H2,11,12,13,16)/t4-,6-,7-,9+/m0/s1.
What are the key properties of 6-[[(2S,3S,4S,5S)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-2-one?
6-[[(2S,3S,4S,5S)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-2-one has a molecular weight of 261.21 g/mol, XLogP of -2.08, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S,3S,4S,5S)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-2-one is sourced from PubChem (CID 22866482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).