3-benzoyl-1-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxythiolan-3-yl]pyrimidine-2,4-dione

C39H40N2O5SSi — CID 10652116

IUPAC3-benzoyl-1-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxythiolan-3-yl]pyrimidine-2,4-dione
SMILESCC(C)(C)[Si](OC[C@H]1SC[C@@H](n2ccc(=O)n(C(=O)c3ccccc3)c2=O)[C@@H]1OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H40N2O5SSi/c1-39(2,3)48(31-20-12-6-13-21-31,32-22-14-7-15-23-32)46-27-34-36(45-26-29-16-8-4-9-17-29)33(28-47-34)40-25-24-35(42)41(38(40)44)37(43)30-18-10-5-11-19-30/h4-25,33-34,36H,26-28H2,1-3H3/t33-,34-,36+/m1/s1
InChIKeyHWMIYTOHEYSJGS-KXFQFMHUSA-N
MW676.91 g/mol
LogP5.52
Rot. Bonds10

About 3-benzoyl-1-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxythiolan-3-yl]pyrimidine-2,4-dione

3-benzoyl-1-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxythiolan-3-yl]pyrimidine-2,4-dione (PubChem CID 10652116) has the molecular formula C39H40N2O5SSi and a molecular weight of 676.91 g/mol. Its IUPAC name is 3-benzoyl-1-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxythiolan-3-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-1-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxythiolan-3-yl]pyrimidine-2,4-dione
PubChem CID10652116
Molecular FormulaC39H40N2O5SSi
Molecular Weight676.91 g/mol
Exact Mass676.24
IUPAC Name3-benzoyl-1-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxythiolan-3-yl]pyrimidine-2,4-dione
SMILESCC(C)(C)[Si](OC[C@H]1SC[C@@H](n2ccc(=O)n(C(=O)c3ccccc3)c2=O)[C@@H]1OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H40N2O5SSi/c1-39(2,3)48(31-20-12-6-13-21-31,32-22-14-7-15-23-32)46-27-34-36(45-26-29-16-8-4-9-17-29)33(28-47-34)40-25-24-35(42)41(38(40)44)37(43)30-18-10-5-11-19-30/h4-25,33-34,36H,26-28H2,1-3H3/t33-,34-,36+/m1/s1
InChIKeyHWMIYTOHEYSJGS-KXFQFMHUSA-N
XLogP5.52
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.91
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-benzoyl-1-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxythiolan-3-yl]pyrimidine-2,4-dione 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

1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-3-benzoylpyrimidine-2,4-dione
CID 13009885
(2S,3S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyoxane-2,3,4-triol
CID 171125092
[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] benzoate
CID 122225769
tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 11296899
(3R,4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-3,4-bis(phenylmethoxy)oxan-2-one
CID 140966529
[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methyl-5-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 21020179
trans-diethyl (1R,2R)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1,2-dicarboxylate
CID 71518044
3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(ethyldisulfanyl)ethoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 59718461
3-benzoyl-1-[(2R,3R,4R,5R)-3-[(9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 101041200
[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-4,5-bis(phenylmethoxy)oxan-2-yl] acetate
CID 101363384
[(1R,2R,3R,8S)-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methoxy-tert-butyl-diphenylsilane
CID 11307843
3-benzoyl-1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 171776092

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxythiolan-3-yl]pyrimidine-2,4-dione?
The IUPAC name of 3-benzoyl-1-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxythiolan-3-yl]pyrimidine-2,4-dione (CID 10652116) is 3-benzoyl-1-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxythiolan-3-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzoyl-1-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxythiolan-3-yl]pyrimidine-2,4-dione?
The canonical SMILES for 3-benzoyl-1-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxythiolan-3-yl]pyrimidine-2,4-dione is CC(C)(C)[Si](OC[C@H]1SC[C@@H](n2ccc(=O)n(C(=O)c3ccccc3)c2=O)[C@@H]1OCc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-benzoyl-1-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxythiolan-3-yl]pyrimidine-2,4-dione?
The InChIKey is HWMIYTOHEYSJGS-KXFQFMHUSA-N. The full InChI is InChI=1S/C39H40N2O5SSi/c1-39(2,3)48(31-20-12-6-13-21-31,32-22-14-7-15-23-32)46-27-34-36(45-26-29-16-8-4-9-17-29)33(28-47-34)40-25-24-35(42)41(38(40)44)37(43)30-18-10-5-11-19-30/h4-25,33-34,36H,26-28H2,1-3H3/t33-,34-,36+/m1/s1.
What are the key properties of 3-benzoyl-1-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxythiolan-3-yl]pyrimidine-2,4-dione?
3-benzoyl-1-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxythiolan-3-yl]pyrimidine-2,4-dione has a molecular weight of 676.91 g/mol, XLogP of 5.52, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxythiolan-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 10652116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).