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

C9H12FN3O3S — CID 137477470

IUPAC4-amino-5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidin-2-one
SMILESNc1nc(=O)n([C@H]2C[C@H](S)[C@@H](CO)O2)cc1F
InChIInChI=1S/C9H12FN3O3S/c10-4-2-13(9(15)12-8(4)11)7-1-6(17)5(3-14)16-7/h2,5-7,14,17H,1,3H2,(H2,11,12,15)/t5-,6+,7-/m1/s1
InChIKeyNYZLBXLWBYSAIS-DSYKOEDSSA-N
MW261.28 g/mol
LogP-0.46
Rot. Bonds2

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

4-amino-5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidin-2-one (PubChem CID 137477470) has the molecular formula C9H12FN3O3S and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-amino-5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidin-2-one
PubChem CID137477470
Molecular FormulaC9H12FN3O3S
Molecular Weight261.28 g/mol
Exact Mass261.06
IUPAC Name4-amino-5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidin-2-one
SMILESNc1nc(=O)n([C@H]2C[C@H](S)[C@@H](CO)O2)cc1F
InChIInChI=1S/C9H12FN3O3S/c10-4-2-13(9(15)12-8(4)11)7-1-6(17)5(3-14)16-7/h2,5-7,14,17H,1,3H2,(H2,11,12,15)/t5-,6+,7-/m1/s1
InChIKeyNYZLBXLWBYSAIS-DSYKOEDSSA-N
XLogP-0.46
TPSA90.37 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 ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 15124185
[4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-2-oxopyrimidin-5-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 87669430
4-amino-5-fluoro-1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 22858382
4-amino-5-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethane
CID 160959975
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-chloro-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14632484
4-amino-1-[(1R,3R,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidin-2-one
CID 161321832
4-amino-5-fluoro-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23317943
4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;hydrochloride
CID 70465932
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid
CID 23112726
4-amino-1-[(2R,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 57212120

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidin-2-one (CID 137477470) is 4-amino-5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidin-2-one is Nc1nc(=O)n([C@H]2C[C@H](S)[C@@H](CO)O2)cc1F.
What is the InChIKey of 4-amino-5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidin-2-one?
The InChIKey is NYZLBXLWBYSAIS-DSYKOEDSSA-N. The full InChI is InChI=1S/C9H12FN3O3S/c10-4-2-13(9(15)12-8(4)11)7-1-6(17)5(3-14)16-7/h2,5-7,14,17H,1,3H2,(H2,11,12,15)/t5-,6+,7-/m1/s1.
What are the key properties of 4-amino-5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidin-2-one?
4-amino-5-fluoro-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidin-2-one has a molecular weight of 261.28 g/mol, XLogP of -0.46, 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-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 137477470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).