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

C26H31N3O4SSi — CID 10255748

IUPACN-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]acetamide
SMILESCC(=O)Nc1ccn([C@@H]2CS[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)c(=O)n1
InChIInChI=1S/C26H31N3O4SSi/c1-19(30)27-22-15-16-29(25(31)28-22)23-18-34-24(33-23)17-32-35(26(2,3)4,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-16,23-24H,17-18H2,1-4H3,(H,27,28,30,31)/t23-,24+/m0/s1
InChIKeyKNQHWNFLNFSHPH-BJKOFHAPSA-N
MW509.70 g/mol
LogP3.37
Rot. Bonds7

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

N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]acetamide (PubChem CID 10255748) has the molecular formula C26H31N3O4SSi and a molecular weight of 509.70 g/mol. Its IUPAC name is N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]acetamide
PubChem CID10255748
Molecular FormulaC26H31N3O4SSi
Molecular Weight509.70 g/mol
Exact Mass509.18
IUPAC NameN-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]acetamide
SMILESCC(=O)Nc1ccn([C@@H]2CS[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)c(=O)n1
InChIInChI=1S/C26H31N3O4SSi/c1-19(30)27-22-15-16-29(25(31)28-22)23-18-34-24(33-23)17-32-35(26(2,3)4,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-16,23-24H,17-18H2,1-4H3,(H,27,28,30,31)/t23-,24+/m0/s1
InChIKeyKNQHWNFLNFSHPH-BJKOFHAPSA-N
XLogP3.37
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.70
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-4-(4-hydroxybutylamino)pyrimidin-2-one
CID 11757043
N-[2-oxo-1-[(2R,5R)-2-(phenylmethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-4-yl]acetamide
CID 11360415
N-[1-[(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]benzamide
CID 171341738
N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 10077037
4-[[1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]butyl diethoxyphosphorylformate
CID 10032690
N-[1-[2-[ethyl(diphenyl)silyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]acetamide
CID 58813312
1-[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methylpyrimidine-2,4-dione
CID 10368003
N-[1-[(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-2H-furan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 72711356
[(2R,3R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrofuran-3-yl] acetate
CID 10578522
[(2R,3R,4S,5R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl] benzoate
CID 59835259
4-amino-1-[(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 11256415
N-[1-[(2R,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 134929680

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]acetamide?
The IUPAC name of N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]acetamide (CID 10255748) is N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]acetamide?
The canonical SMILES for N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]acetamide is CC(=O)Nc1ccn([C@@H]2CS[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)c(=O)n1.
What is the InChIKey of N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]acetamide?
The InChIKey is KNQHWNFLNFSHPH-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H31N3O4SSi/c1-19(30)27-22-15-16-29(25(31)28-22)23-18-34-24(33-23)17-32-35(26(2,3)4,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-16,23-24H,17-18H2,1-4H3,(H,27,28,30,31)/t23-,24+/m0/s1.
What are the key properties of N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]acetamide?
N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]acetamide has a molecular weight of 509.70 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]acetamide is sourced from PubChem (CID 10255748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).