4-amino-1-[(2R,4R,5S)-5-(bromomethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one

C9H9BrF2IN3O3 — CID 121487008

IUPAC4-amino-1-[(2R,4R,5S)-5-(bromomethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2O[C@H](CBr)[C@@H](O)C2(F)F)cc1I
InChIInChI=1S/C9H9BrF2IN3O3/c10-1-4-5(17)9(11,12)7(19-4)16-2-3(13)6(14)15-8(16)18/h2,4-5,7,17H,1H2,(H2,14,15,18)/t4-,5-,7-/m1/s1
InChIKeyGOADHIKXRAANHK-WYDQCIBASA-N
MW451.99 g/mol
LogP0.72
Rot. Bonds2

About 4-amino-1-[(2R,4R,5S)-5-(bromomethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one

4-amino-1-[(2R,4R,5S)-5-(bromomethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one (PubChem CID 121487008) has the molecular formula C9H9BrF2IN3O3 and a molecular weight of 451.99 g/mol. Its IUPAC name is 4-amino-1-[(2R,4R,5S)-5-(bromomethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,4R,5S)-5-(bromomethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one
PubChem CID121487008
Molecular FormulaC9H9BrF2IN3O3
Molecular Weight451.99 g/mol
Exact Mass450.88
IUPAC Name4-amino-1-[(2R,4R,5S)-5-(bromomethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2O[C@H](CBr)[C@@H](O)C2(F)F)cc1I
InChIInChI=1S/C9H9BrF2IN3O3/c10-1-4-5(17)9(11,12)7(19-4)16-2-3(13)6(14)15-8(16)18/h2,4-5,7,17H,1H2,(H2,14,15,18)/t4-,5-,7-/m1/s1
InChIKeyGOADHIKXRAANHK-WYDQCIBASA-N
XLogP0.72
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.99
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-chloro-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidin-2-one
CID 121487007
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
CID 14862335
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
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
[(2R,3R,5R)-2-(1-acetyloxyethyl)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-3-yl] acetate
CID 59503985
4-amino-5-[(E)-prop-1-enyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 142274796
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635
4-amino-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 58364591
4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-5-iodopyrimidin-2-one
CID 515102
potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide
CID 156727396
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90213479

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4R,5S)-5-(bromomethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,4R,5S)-5-(bromomethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one (CID 121487008) is 4-amino-1-[(2R,4R,5S)-5-(bromomethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,4R,5S)-5-(bromomethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,4R,5S)-5-(bromomethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one is Nc1nc(=O)n([C@@H]2O[C@H](CBr)[C@@H](O)C2(F)F)cc1I.
What is the InChIKey of 4-amino-1-[(2R,4R,5S)-5-(bromomethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one?
The InChIKey is GOADHIKXRAANHK-WYDQCIBASA-N. The full InChI is InChI=1S/C9H9BrF2IN3O3/c10-1-4-5(17)9(11,12)7(19-4)16-2-3(13)6(14)15-8(16)18/h2,4-5,7,17H,1H2,(H2,14,15,18)/t4-,5-,7-/m1/s1.
What are the key properties of 4-amino-1-[(2R,4R,5S)-5-(bromomethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one?
4-amino-1-[(2R,4R,5S)-5-(bromomethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one has a molecular weight of 451.99 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,4R,5S)-5-(bromomethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one is sourced from PubChem (CID 121487008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).