[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-difluorooxolan-3-yl] 2-bromopropanoate

C18H28BrF2N3O5Si — CID 88580032

IUPAC[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-difluorooxolan-3-yl] 2-bromopropanoate
SMILESCC(Br)C(=O)OC1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n2ccc(N)nc2=O)C1(F)F
InChIInChI=1S/C18H28BrF2N3O5Si/c1-10(19)14(25)29-13-11(9-27-30(5,6)17(2,3)4)28-15(18(13,20)21)24-8-7-12(22)23-16(24)26/h7-8,10-11,13,15H,9H2,1-6H3,(H2,22,23,26)/t10?,11-,13?,15-/m1/s1
InChIKeyYCKAVLZSBFYSRJ-WGJVFSFXSA-N
MW512.42 g/mol
LogP3.08
Rot. Bonds6

About [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-difluorooxolan-3-yl] 2-bromopropanoate

[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-difluorooxolan-3-yl] 2-bromopropanoate (PubChem CID 88580032) has the molecular formula C18H28BrF2N3O5Si and a molecular weight of 512.42 g/mol. Its IUPAC name is [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-difluorooxolan-3-yl] 2-bromopropanoate.

Molecular Properties

Compound Name[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-difluorooxolan-3-yl] 2-bromopropanoate
PubChem CID88580032
Molecular FormulaC18H28BrF2N3O5Si
Molecular Weight512.42 g/mol
Exact Mass511.09
IUPAC Name[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-difluorooxolan-3-yl] 2-bromopropanoate
SMILESCC(Br)C(=O)OC1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n2ccc(N)nc2=O)C1(F)F
InChIInChI=1S/C18H28BrF2N3O5Si/c1-10(19)14(25)29-13-11(9-27-30(5,6)17(2,3)4)28-15(18(13,20)21)24-8-7-12(22)23-16(24)26/h7-8,10-11,13,15H,9H2,1-6H3,(H2,22,23,26)/t10?,11-,13?,15-/m1/s1
InChIKeyYCKAVLZSBFYSRJ-WGJVFSFXSA-N
XLogP3.08
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-difluorooxolan-3-yl] 2-bromopropanoate with MolForge

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Related Compounds

4-amino-1-[3,3-difluoro-4-hydroxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10019846
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90213479
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;hydrochloride
CID 16747661
[4-(4-amino-2-oxopyrimidin-1-yl)-7-(2-methylpropanoyloxy)-5-oxaspiro[2.4]heptan-6-yl]methyl 2-methylpropanoate
CID 67088734
[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-(2-methylpropanoyloxy)-5-oxaspiro[2.4]heptan-6-yl]methyl 2-methylpropanoate
CID 44543416
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluorooxolan-3-yl] pentyl carbonate
CID 162599203
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-methyl-di(propan-2-yloxy)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 162597627
tert-butyl 3-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propanoate
CID 140760176
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-[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-difluorooxolan-3-yl] 2-bromopropanoate?
The IUPAC name of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-difluorooxolan-3-yl] 2-bromopropanoate (CID 88580032) is [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-difluorooxolan-3-yl] 2-bromopropanoate.
What is the SMILES notation for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-difluorooxolan-3-yl] 2-bromopropanoate?
The canonical SMILES for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-difluorooxolan-3-yl] 2-bromopropanoate is CC(Br)C(=O)OC1[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n2ccc(N)nc2=O)C1(F)F.
What is the InChIKey of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-difluorooxolan-3-yl] 2-bromopropanoate?
The InChIKey is YCKAVLZSBFYSRJ-WGJVFSFXSA-N. The full InChI is InChI=1S/C18H28BrF2N3O5Si/c1-10(19)14(25)29-13-11(9-27-30(5,6)17(2,3)4)28-15(18(13,20)21)24-8-7-12(22)23-16(24)26/h7-8,10-11,13,15H,9H2,1-6H3,(H2,22,23,26)/t10?,11-,13?,15-/m1/s1.
What are the key properties of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-difluorooxolan-3-yl] 2-bromopropanoate?
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-difluorooxolan-3-yl] 2-bromopropanoate has a molecular weight of 512.42 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-difluorooxolan-3-yl] 2-bromopropanoate is sourced from PubChem (CID 88580032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).