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

C21H29N3O4SSi — CID 171341738

IUPACN-[1-[(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1O[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)CS1
InChIInChI=1S/C21H29N3O4SSi/c1-21(2,3)30(4,5)27-13-18-28-17(14-29-18)24-12-11-16(23-20(24)26)22-19(25)15-9-7-6-8-10-15/h6-12,17-18H,13-14H2,1-5H3,(H,22,23,25,26)/t17-,18+/m0/s1
InChIKeyDBNBSAUDDUTRGZ-ZWKOTPCHSA-N
MW447.63 g/mol
LogP4.11
Rot. Bonds6

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

N-[1-[(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 171341738) has the molecular formula C21H29N3O4SSi and a molecular weight of 447.63 g/mol. Its IUPAC name is N-[1-[(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID171341738
Molecular FormulaC21H29N3O4SSi
Molecular Weight447.63 g/mol
Exact Mass447.16
IUPAC NameN-[1-[(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1O[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)CS1
InChIInChI=1S/C21H29N3O4SSi/c1-21(2,3)30(4,5)27-13-18-28-17(14-29-18)24-12-11-16(23-20(24)26)22-19(25)15-9-7-6-8-10-15/h6-12,17-18H,13-14H2,1-5H3,(H,22,23,25,26)/t17-,18+/m0/s1
InChIKeyDBNBSAUDDUTRGZ-ZWKOTPCHSA-N
XLogP4.11
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 54.11
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

N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]acetamide
CID 10255748
N-[1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 140914351
N-[1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(ethylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 140837477
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-amino-1-[(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 11256415
N-[2-oxo-1-[(2R,5R)-2-(phenylmethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-4-yl]acetamide
CID 11360415
1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-4-(4-hydroxybutylamino)pyrimidin-2-one
CID 11757043
N-[1-[(2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 100937051
N-[1-[(4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-sulfanylidene-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]benzamide
CID 135062275
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-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 678698
N-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 154619293

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]benzamide (CID 171341738) is N-[1-[(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]benzamide is CC(C)(C)[Si](C)(C)OC[C@@H]1O[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)CS1.
What is the InChIKey of N-[1-[(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is DBNBSAUDDUTRGZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H29N3O4SSi/c1-21(2,3)30(4,5)27-13-18-28-17(14-29-18)24-12-11-16(23-20(24)26)22-19(25)15-9-7-6-8-10-15/h6-12,17-18H,13-14H2,1-5H3,(H,22,23,25,26)/t17-,18+/m0/s1.
What are the key properties of N-[1-[(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 447.63 g/mol, XLogP of 4.11, 6 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(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 171341738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).