[2-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite

C9H11ClFN3O4S — CID 143780327

IUPAC[2-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite
SMILESNc1nc(=O)n(C2OC(CO)C(O)C2SF)cc1Cl
InChIInChI=1S/C9H11ClFN3O4S/c10-3-1-14(9(17)13-7(3)12)8-6(19-11)5(16)4(2-15)18-8/h1,4-6,8,15-16H,2H2,(H2,12,13,17)
InChIKeyZZJNUTDUPSHVCP-UHFFFAOYSA-N
MW311.72 g/mol
LogP-0.28
Rot. Bonds3

About [2-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite

[2-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite (PubChem CID 143780327) has the molecular formula C9H11ClFN3O4S and a molecular weight of 311.72 g/mol. Its IUPAC name is [2-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite.

Molecular Properties

Compound Name[2-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite
PubChem CID143780327
Molecular FormulaC9H11ClFN3O4S
Molecular Weight311.72 g/mol
Exact Mass311.01
IUPAC Name[2-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite
SMILESNc1nc(=O)n(C2OC(CO)C(O)C2SF)cc1Cl
InChIInChI=1S/C9H11ClFN3O4S/c10-3-1-14(9(17)13-7(3)12)8-6(19-11)5(16)4(2-15)18-8/h1,4-6,8,15-16H,2H2,(H2,12,13,17)
InChIKeyZZJNUTDUPSHVCP-UHFFFAOYSA-N
XLogP-0.28
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-5-chloro-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14308792
4-amino-5-chloro-1-[(2S,3R,5S)-3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 25241175
4-amino-5-chloro-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 162660228
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)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
CID 14862335
4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one
CID 140676567
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-5-[(E)-but-2-enyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70562905
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-5-ethynyl-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 514805
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;phosphoric acid
CID 71239319

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite?
The IUPAC name of [2-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite (CID 143780327) is [2-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite.
What is the SMILES notation for [2-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite?
The canonical SMILES for [2-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite is Nc1nc(=O)n(C2OC(CO)C(O)C2SF)cc1Cl.
What is the InChIKey of [2-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite?
The InChIKey is ZZJNUTDUPSHVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFN3O4S/c10-3-1-14(9(17)13-7(3)12)8-6(19-11)5(16)4(2-15)18-8/h1,4-6,8,15-16H,2H2,(H2,12,13,17).
What are the key properties of [2-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite?
[2-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite has a molecular weight of 311.72 g/mol, XLogP of -0.28, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite is sourced from PubChem (CID 143780327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).