6-amino-3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one chloride

C9H12ClF2N3O4 — CID 135501939

IUPAC6-amino-3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one chloride
SMILESNc1cc[n+]([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)[nH]1.[Cl-]
InChIInChI=1S/C9H11F2N3O4.ClH/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H/t4-,6-,7-;/m1./s1
InChIKeyOKKDEIYWILRZIA-OSZBKLCCSA-N
MW299.66 g/mol
LogP-4.87
Rot. Bonds2

About 6-amino-3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one chloride

6-amino-3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one chloride (PubChem CID 135501939) has the molecular formula C9H12ClF2N3O4 and a molecular weight of 299.66 g/mol. Its IUPAC name is 6-amino-3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one chloride.

Molecular Properties

Compound Name6-amino-3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one chloride
PubChem CID135501939
Molecular FormulaC9H12ClF2N3O4
Molecular Weight299.66 g/mol
Exact Mass299.05
IUPAC Name6-amino-3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one chloride
SMILESNc1cc[n+]([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)[nH]1.[Cl-]
InChIInChI=1S/C9H11F2N3O4.ClH/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H/t4-,6-,7-;/m1./s1
InChIKeyOKKDEIYWILRZIA-OSZBKLCCSA-N
XLogP-4.87
TPSA112.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.66
LogP ≤ 5-4.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one chloride?
The IUPAC name of 6-amino-3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one chloride (CID 135501939) is 6-amino-3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one chloride.
What is the SMILES notation for 6-amino-3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one chloride?
The canonical SMILES for 6-amino-3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one chloride is Nc1cc[n+]([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)[nH]1.[Cl-].
What is the InChIKey of 6-amino-3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one chloride?
The InChIKey is OKKDEIYWILRZIA-OSZBKLCCSA-N. The full InChI is InChI=1S/C9H11F2N3O4.ClH/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H/t4-,6-,7-;/m1./s1.
What are the key properties of 6-amino-3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one chloride?
6-amino-3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one chloride has a molecular weight of 299.66 g/mol, XLogP of -4.87, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-3-ium-2-one chloride is sourced from PubChem (CID 135501939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).