1-[(2R,3R,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one

C9H11ClFN3O5 — CID 141473247

IUPAC1-[(2R,3R,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
SMILESO=c1nc(NO)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(F)Cl
InChIInChI=1S/C9H11ClFN3O5/c10-9(11)6(16)4(3-15)19-7(9)14-2-1-5(13-18)12-8(14)17/h1-2,4,6-7,15-16,18H,3H2,(H,12,13,17)/t4-,6-,7-,9+/m1/s1
InChIKeyZFLOYBPJGKHJPA-HCWSKCQFSA-N
MW295.65 g/mol
LogP-0.80
Rot. Bonds3

About 1-[(2R,3R,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one

1-[(2R,3R,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one (PubChem CID 141473247) has the molecular formula C9H11ClFN3O5 and a molecular weight of 295.65 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
PubChem CID141473247
Molecular FormulaC9H11ClFN3O5
Molecular Weight295.65 g/mol
Exact Mass295.04
IUPAC Name1-[(2R,3R,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
SMILESO=c1nc(NO)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(F)Cl
InChIInChI=1S/C9H11ClFN3O5/c10-9(11)6(16)4(3-15)19-7(9)14-2-1-5(13-18)12-8(14)17/h1-2,4,6-7,15-16,18H,3H2,(H,12,13,17)/t4-,6-,7-,9+/m1/s1
InChIKeyZFLOYBPJGKHJPA-HCWSKCQFSA-N
XLogP-0.80
TPSA116.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.65
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[(2R,3R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;1-[(2R,3R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one;hydroxylamine;methane;hydrochloride
CID 159956705
1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methylamino)pyrimidin-2-one
CID 118966291
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 59035000
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one
CID 126624703
N-[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pentanamide
CID 90349168
N-[1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide
CID 172624531
1-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methylamino)pyrimidin-2-one
CID 174299087
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 155928654
N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59567436
1-[(2S,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 56624884
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one?
The IUPAC name of 1-[(2R,3R,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one (CID 141473247) is 1-[(2R,3R,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one?
The canonical SMILES for 1-[(2R,3R,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one is O=c1nc(NO)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(F)Cl.
What is the InChIKey of 1-[(2R,3R,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one?
The InChIKey is ZFLOYBPJGKHJPA-HCWSKCQFSA-N. The full InChI is InChI=1S/C9H11ClFN3O5/c10-9(11)6(16)4(3-15)19-7(9)14-2-1-5(13-18)12-8(14)17/h1-2,4,6-7,15-16,18H,3H2,(H,12,13,17)/t4-,6-,7-,9+/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one?
1-[(2R,3R,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one has a molecular weight of 295.65 g/mol, XLogP of -0.80, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one is sourced from PubChem (CID 141473247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).