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

C9H12FN3O3S — CID 67784653

IUPAC4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2CC(O)[C@H](CO)S2)cc1F
InChIInChI=1S/C9H12FN3O3S/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5?,6-,7-/m0/s1
InChIKeyCEPRGLIKNAKXJO-BYRXKDITSA-N
MW261.28 g/mol
LogP-0.68
Rot. Bonds2

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

4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one (PubChem CID 67784653) has the molecular formula C9H12FN3O3S and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
PubChem CID67784653
Molecular FormulaC9H12FN3O3S
Molecular Weight261.28 g/mol
Exact Mass261.06
IUPAC Name4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2CC(O)[C@H](CO)S2)cc1F
InChIInChI=1S/C9H12FN3O3S/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5?,6-,7-/m0/s1
InChIKeyCEPRGLIKNAKXJO-BYRXKDITSA-N
XLogP-0.68
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 ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-1-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1,3,5-triazin-2-one
CID 5271063
4-amino-5-fluoro-1-[(2S,5R)-4-hydroxy-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 69266686
4-amino-1-[(2R,4R)-3,3-difluoro-4-(hydroxymethyl)thietan-2-yl]-5-fluoropyrimidin-2-one
CID 11666171
4-amino-5-fluoro-1-[2-fluoro-4-hydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidin-2-one
CID 69031672
4-amino-5-fluoro-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23317943
4-amino-5-fluoro-1-[(1R,2R,3R)-2-fluoro-3-(hydroxymethyl)-2-methylcyclobutyl]pyrimidin-2-one
CID 11572312
4-amino-5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 15124185
4-amino-5-fluoro-1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 22858382
4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 67450466
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,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidin-2-one
CID 137477470
4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;hydrochloride
CID 70465932

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one (CID 67784653) is 4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one is Nc1nc(=O)n([C@@H]2CC(O)[C@H](CO)S2)cc1F.
What is the InChIKey of 4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one?
The InChIKey is CEPRGLIKNAKXJO-BYRXKDITSA-N. The full InChI is InChI=1S/C9H12FN3O3S/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5?,6-,7-/m0/s1.
What are the key properties of 4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one?
4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one has a molecular weight of 261.28 g/mol, XLogP of -0.68, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 67784653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).