1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-4-(4-hydroxybutylamino)pyrimidin-2-one

C28H37N3O4SSi — CID 11757043

IUPAC1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-4-(4-hydroxybutylamino)pyrimidin-2-one
SMILESCC(C)(C)[Si](OC[C@H]1O[C@@H](n2ccc(NCCCCO)nc2=O)CS1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H37N3O4SSi/c1-28(2,3)37(22-12-6-4-7-13-22,23-14-8-5-9-15-23)34-20-26-35-25(21-36-26)31-18-16-24(30-27(31)33)29-17-10-11-19-32/h4-9,12-16,18,25-26,32H,10-11,17,19-21H2,1-3H3,(H,29,30,33)/t25-,26+/m1/s1
InChIKeyJIZUFMRFYARCST-FTJBHMTQSA-N
MW539.77 g/mol
LogP3.59
Rot. Bonds11

About 1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-4-(4-hydroxybutylamino)pyrimidin-2-one

1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-4-(4-hydroxybutylamino)pyrimidin-2-one (PubChem CID 11757043) has the molecular formula C28H37N3O4SSi and a molecular weight of 539.77 g/mol. Its IUPAC name is 1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-4-(4-hydroxybutylamino)pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-4-(4-hydroxybutylamino)pyrimidin-2-one
PubChem CID11757043
Molecular FormulaC28H37N3O4SSi
Molecular Weight539.77 g/mol
Exact Mass539.23
IUPAC Name1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-4-(4-hydroxybutylamino)pyrimidin-2-one
SMILESCC(C)(C)[Si](OC[C@H]1O[C@@H](n2ccc(NCCCCO)nc2=O)CS1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H37N3O4SSi/c1-28(2,3)37(22-12-6-4-7-13-22,23-14-8-5-9-15-23)34-20-26-35-25(21-36-26)31-18-16-24(30-27(31)33)29-17-10-11-19-32/h4-9,12-16,18,25-26,32H,10-11,17,19-21H2,1-3H3,(H,29,30,33)/t25-,26+/m1/s1
InChIKeyJIZUFMRFYARCST-FTJBHMTQSA-N
XLogP3.59
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.77
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-4-(4-hydroxybutylamino)pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]acetamide
CID 10255748
4-[[1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]butyl diethoxyphosphorylformate
CID 10032690
4-(butylamino)-1-[(5S)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 170058169
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
N-[2-oxo-1-[(2R,5R)-2-(phenylmethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-4-yl]acetamide
CID 11360415
1-[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methylpyrimidine-2,4-dione
CID 10368003
4-amino-1-[(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 11256415
4-amino-1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 150696636
1-[(2R,3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-(4-hydroxybutylamino)oxolan-2-yl]pyrimidine-2,4-dione
CID 21040862
N-[1-[2-[ethyl(diphenyl)silyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]acetamide
CID 58813312
4-[ethyl(methyl)amino]-1-[(5S)-2-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 174275849

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-4-(4-hydroxybutylamino)pyrimidin-2-one?
The IUPAC name of 1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-4-(4-hydroxybutylamino)pyrimidin-2-one (CID 11757043) is 1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-4-(4-hydroxybutylamino)pyrimidin-2-one.
What is the SMILES notation for 1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-4-(4-hydroxybutylamino)pyrimidin-2-one?
The canonical SMILES for 1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-4-(4-hydroxybutylamino)pyrimidin-2-one is CC(C)(C)[Si](OC[C@H]1O[C@@H](n2ccc(NCCCCO)nc2=O)CS1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-4-(4-hydroxybutylamino)pyrimidin-2-one?
The InChIKey is JIZUFMRFYARCST-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H37N3O4SSi/c1-28(2,3)37(22-12-6-4-7-13-22,23-14-8-5-9-15-23)34-20-26-35-25(21-36-26)31-18-16-24(30-27(31)33)29-17-10-11-19-32/h4-9,12-16,18,25-26,32H,10-11,17,19-21H2,1-3H3,(H,29,30,33)/t25-,26+/m1/s1.
What are the key properties of 1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-4-(4-hydroxybutylamino)pyrimidin-2-one?
1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-4-(4-hydroxybutylamino)pyrimidin-2-one has a molecular weight of 539.77 g/mol, XLogP of 3.59, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-4-(4-hydroxybutylamino)pyrimidin-2-one is sourced from PubChem (CID 11757043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).