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

C9H10ClF2N3O3 — CID 58364591

IUPAC4-amino-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](CCl)[C@@H](O)C2(F)F)c(=O)n1
InChIInChI=1S/C9H10ClF2N3O3/c10-3-4-6(16)9(11,12)7(18-4)15-2-1-5(13)14-8(15)17/h1-2,4,6-7,16H,3H2,(H2,13,14,17)/t4-,6-,7-/m1/s1
InChIKeyAELALCJJESWJIH-QPPQHZFASA-N
MW281.65 g/mol
LogP-0.04
Rot. Bonds2

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

4-amino-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 58364591) has the molecular formula C9H10ClF2N3O3 and a molecular weight of 281.65 g/mol. Its IUPAC name is 4-amino-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
PubChem CID58364591
Molecular FormulaC9H10ClF2N3O3
Molecular Weight281.65 g/mol
Exact Mass281.04
IUPAC Name4-amino-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](CCl)[C@@H](O)C2(F)F)c(=O)n1
InChIInChI=1S/C9H10ClF2N3O3/c10-3-4-6(16)9(11,12)7(18-4)15-2-1-5(13)14-8(15)17/h1-2,4,6-7,16H,3H2,(H2,13,14,17)/t4-,6-,7-/m1/s1
InChIKeyAELALCJJESWJIH-QPPQHZFASA-N
XLogP-0.04
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.65
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635
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
4-amino-1-[3,3-difluoro-4-hydroxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10019846
4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(prop-1-enoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 167685078
4-amino-1-[(2R,4R,5R)-5-[(cyclohexylmethylamino)methyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 58364615
4-amino-1-(5-ethynyl-3,3-difluoro-4-hydroxyoxolan-2-yl)pyrimidin-2-one
CID 123309509
4-amino-1-(3,3-difluoro-4-hydroxy-5-methoxyoxolan-2-yl)pyrimidin-2-one
CID 21029450
5-[[(5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid
CID 174025305

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one (CID 58364591) is 4-amino-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one is Nc1ccn([C@@H]2O[C@H](CCl)[C@@H](O)C2(F)F)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
The InChIKey is AELALCJJESWJIH-QPPQHZFASA-N. The full InChI is InChI=1S/C9H10ClF2N3O3/c10-3-4-6(16)9(11,12)7(18-4)15-2-1-5(13)14-8(15)17/h1-2,4,6-7,16H,3H2,(H2,13,14,17)/t4-,6-,7-/m1/s1.
What are the key properties of 4-amino-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 281.65 g/mol, XLogP of -0.04, 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-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 58364591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).