1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]amino]pyrimidin-2-one

C46H45N3O8Si — CID 171589450

IUPAC1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]amino]pyrimidin-2-one
SMILESCOc1ccc(C(ONc2ccn([C@@H]3O[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H]4OC(=O)O[C@H]43)c(=O)n2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C46H45N3O8Si/c1-45(2,3)58(36-21-13-7-14-22-36,37-23-15-8-16-24-37)53-31-38-40-41(56-44(51)55-40)42(54-38)49-30-29-39(47-43(49)50)48-57-46(32-17-9-5-10-18-32,33-19-11-6-12-20-33)34-25-27-35(52-4)28-26-34/h5-30,38,40-42H,31H2,1-4H3,(H,47,48,50)/t38-,40-,41-,42-/m1/s1
InChIKeyOBMWGTDTTHFSHN-CSDKGPBGSA-N
MW795.97 g/mol
LogP6.97
Rot. Bonds13

About 1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]amino]pyrimidin-2-one

1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]amino]pyrimidin-2-one (PubChem CID 171589450) has the molecular formula C46H45N3O8Si and a molecular weight of 795.97 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]amino]pyrimidin-2-one.

Molecular Properties

Compound Name1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]amino]pyrimidin-2-one
PubChem CID171589450
Molecular FormulaC46H45N3O8Si
Molecular Weight795.97 g/mol
Exact Mass795.30
IUPAC Name1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]amino]pyrimidin-2-one
SMILESCOc1ccc(C(ONc2ccn([C@@H]3O[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H]4OC(=O)O[C@H]43)c(=O)n2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C46H45N3O8Si/c1-45(2,3)58(36-21-13-7-14-22-36,37-23-15-8-16-24-37)53-31-38-40-41(56-44(51)55-40)42(54-38)49-30-29-39(47-43(49)50)48-57-46(32-17-9-5-10-18-32,33-19-11-6-12-20-33)34-25-27-35(52-4)28-26-34/h5-30,38,40-42H,31H2,1-4H3,(H,47,48,50)/t38-,40-,41-,42-/m1/s1
InChIKeyOBMWGTDTTHFSHN-CSDKGPBGSA-N
XLogP6.97
TPSA119.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.97
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]amino]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

4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-1-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 10582117
[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methoxybenzoate
CID 167279270
[(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-aminopropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methoxybenzoate
CID 167279085
N-[1-[(2R,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 118705340
1-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-difluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 169068564
N-[1-[(2S,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11093511
N-[1-[(3S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 171699392
N-[1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11422742
1-[(3aR,4R,6R,6aR)-6-[[hydroxy(phenylmethoxy)methoxy]methyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 167279395
4-amino-1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 14410867
4-(2-aminoethylamino)-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 13008480
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 172642353

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]amino]pyrimidin-2-one?
The IUPAC name of 1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]amino]pyrimidin-2-one (CID 171589450) is 1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]amino]pyrimidin-2-one.
What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]amino]pyrimidin-2-one?
The canonical SMILES for 1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]amino]pyrimidin-2-one is COc1ccc(C(ONc2ccn([C@@H]3O[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H]4OC(=O)O[C@H]43)c(=O)n2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]amino]pyrimidin-2-one?
The InChIKey is OBMWGTDTTHFSHN-CSDKGPBGSA-N. The full InChI is InChI=1S/C46H45N3O8Si/c1-45(2,3)58(36-21-13-7-14-22-36,37-23-15-8-16-24-37)53-31-38-40-41(56-44(51)55-40)42(54-38)49-30-29-39(47-43(49)50)48-57-46(32-17-9-5-10-18-32,33-19-11-6-12-20-33)34-25-27-35(52-4)28-26-34/h5-30,38,40-42H,31H2,1-4H3,(H,47,48,50)/t38-,40-,41-,42-/m1/s1.
What are the key properties of 1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]amino]pyrimidin-2-one?
1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]amino]pyrimidin-2-one has a molecular weight of 795.97 g/mol, XLogP of 6.97, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]amino]pyrimidin-2-one is sourced from PubChem (CID 171589450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).