2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylpropanal

C14H19ClFN3O5 — CID 123364261

IUPAC2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylpropanal
SMILESCC(C)(C=O)OCC1(CCl)OC(n2ccc(N)nc2=O)C(F)C1O
InChIInChI=1S/C14H19ClFN3O5/c1-13(2,6-20)23-7-14(5-15)10(21)9(16)11(24-14)19-4-3-8(17)18-12(19)22/h3-4,6,9-11,21H,5,7H2,1-2H3,(H2,17,18,22)
InChIKeyRGMNVXLAOPITRW-UHFFFAOYSA-N
MW363.77 g/mol
LogP0.03
Rot. Bonds6

About 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylpropanal

2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylpropanal (PubChem CID 123364261) has the molecular formula C14H19ClFN3O5 and a molecular weight of 363.77 g/mol. Its IUPAC name is 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylpropanal.

Molecular Properties

Compound Name2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylpropanal
PubChem CID123364261
Molecular FormulaC14H19ClFN3O5
Molecular Weight363.77 g/mol
Exact Mass363.10
IUPAC Name2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylpropanal
SMILESCC(C)(C=O)OCC1(CCl)OC(n2ccc(N)nc2=O)C(F)C1O
InChIInChI=1S/C14H19ClFN3O5/c1-13(2,6-20)23-7-14(5-15)10(21)9(16)11(24-14)19-4-3-8(17)18-12(19)22/h3-4,6,9-11,21H,5,7H2,1-2H3,(H2,17,18,22)
InChIKeyRGMNVXLAOPITRW-UHFFFAOYSA-N
XLogP0.03
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.77
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate
CID 178041249
[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 118595882
4-amino-1-[5-(chloromethyl)-5-(2-dimethoxyphosphorylethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 123684767
4-amino-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one
CID 169068340
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71621665
4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 78137269
1-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]propan-2-yl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 118489690
propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 140833336
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one
CID 118596007
4-amino-1-[(2R,3S,4R)-5,5-diethyl-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one
CID 121430258
[(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate
CID 178041307
4-amino-1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 123491370

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylpropanal?
The IUPAC name of 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylpropanal (CID 123364261) is 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylpropanal.
What is the SMILES notation for 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylpropanal?
The canonical SMILES for 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylpropanal is CC(C)(C=O)OCC1(CCl)OC(n2ccc(N)nc2=O)C(F)C1O.
What is the InChIKey of 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylpropanal?
The InChIKey is RGMNVXLAOPITRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN3O5/c1-13(2,6-20)23-7-14(5-15)10(21)9(16)11(24-14)19-4-3-8(17)18-12(19)22/h3-4,6,9-11,21H,5,7H2,1-2H3,(H2,17,18,22).
What are the key properties of 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylpropanal?
2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylpropanal has a molecular weight of 363.77 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylpropanal is sourced from PubChem (CID 123364261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).