4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;hydrochloride

C9H12BrClFN3O4 — CID 70465932

IUPAC4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;hydrochloride
SMILESCl.Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2Br)cc1F
InChIInChI=1S/C9H11BrFN3O4.ClH/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17;/h1,4-6,8,15-16H,2H2,(H2,12,13,17);1H/t4-,5-,6-,8-;/m1./s1
InChIKeySKGVXZUZIRWCPT-HCXTZZCQSA-N
MW360.57 g/mol
LogP-0.60
Rot. Bonds2

About 4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;hydrochloride

4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;hydrochloride (PubChem CID 70465932) has the molecular formula C9H12BrClFN3O4 and a molecular weight of 360.57 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;hydrochloride.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;hydrochloride
PubChem CID70465932
Molecular FormulaC9H12BrClFN3O4
Molecular Weight360.57 g/mol
Exact Mass358.97
IUPAC Name4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;hydrochloride
SMILESCl.Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2Br)cc1F
InChIInChI=1S/C9H11BrFN3O4.ClH/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17;/h1,4-6,8,15-16H,2H2,(H2,12,13,17);1H/t4-,5-,6-,8-;/m1./s1
InChIKeySKGVXZUZIRWCPT-HCXTZZCQSA-N
XLogP-0.60
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.57
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-bromo-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 70465679
4-amino-5-fluoro-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23317943
4-amino-1-[(2R,3S,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;hydrochloride
CID 70466663
(2R,3R,4S,5R)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile
CID 54260456
4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 67450466
1-[(2R,3S,4R,5R,6R)-3-acetyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-amino-5-fluoropyrimidin-2-one
CID 57110454
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,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
CID 157197209
4-amino-5-fluoro-1-[(2S,5R)-4-hydroxy-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 69266686
4-amino-5-chloro-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14308792
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
CID 14862335

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;hydrochloride?
The IUPAC name of 4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;hydrochloride (CID 70465932) is 4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;hydrochloride.
What is the SMILES notation for 4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;hydrochloride?
The canonical SMILES for 4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;hydrochloride is Cl.Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2Br)cc1F.
What is the InChIKey of 4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;hydrochloride?
The InChIKey is SKGVXZUZIRWCPT-HCXTZZCQSA-N. The full InChI is InChI=1S/C9H11BrFN3O4.ClH/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17;/h1,4-6,8,15-16H,2H2,(H2,12,13,17);1H/t4-,5-,6-,8-;/m1./s1.
What are the key properties of 4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;hydrochloride?
4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;hydrochloride has a molecular weight of 360.57 g/mol, XLogP of -0.60, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;hydrochloride is sourced from PubChem (CID 70465932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).