N-[1-[(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetamide

C26H30FN3O4SSi — CID 56626942

IUPACN-[1-[(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetamide
SMILESCC(=O)Nc1nc(=O)n([C@@H]2CO[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)S2)cc1F
InChIInChI=1S/C26H30FN3O4SSi/c1-18(31)28-24-21(27)15-30(25(32)29-24)22-16-33-23(35-22)17-34-36(26(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-15,22-23H,16-17H2,1-4H3,(H,28,29,31,32)/t22-,23+/m0/s1
InChIKeyVIBRHXQZYOWFMY-XZOQPEGZSA-N
MW527.69 g/mol
LogP3.51
Rot. Bonds7

About N-[1-[(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetamide

N-[1-[(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetamide (PubChem CID 56626942) has the molecular formula C26H30FN3O4SSi and a molecular weight of 527.69 g/mol. Its IUPAC name is N-[1-[(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetamide
PubChem CID56626942
Molecular FormulaC26H30FN3O4SSi
Molecular Weight527.69 g/mol
Exact Mass527.17
IUPAC NameN-[1-[(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetamide
SMILESCC(=O)Nc1nc(=O)n([C@@H]2CO[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)S2)cc1F
InChIInChI=1S/C26H30FN3O4SSi/c1-18(31)28-24-21(27)15-30(25(32)29-24)22-16-33-23(35-22)17-34-36(26(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-15,22-23H,16-17H2,1-4H3,(H,28,29,31,32)/t22-,23+/m0/s1
InChIKeyVIBRHXQZYOWFMY-XZOQPEGZSA-N
XLogP3.51
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.69
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetamide?
The IUPAC name of N-[1-[(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetamide (CID 56626942) is N-[1-[(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetamide?
The canonical SMILES for N-[1-[(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetamide is CC(=O)Nc1nc(=O)n([C@@H]2CO[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)S2)cc1F.
What is the InChIKey of N-[1-[(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetamide?
The InChIKey is VIBRHXQZYOWFMY-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H30FN3O4SSi/c1-18(31)28-24-21(27)15-30(25(32)29-24)22-16-33-23(35-22)17-34-36(26(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-15,22-23H,16-17H2,1-4H3,(H,28,29,31,32)/t22-,23+/m0/s1.
What are the key properties of N-[1-[(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetamide?
N-[1-[(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetamide has a molecular weight of 527.69 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetamide is sourced from PubChem (CID 56626942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).