1-[(2S,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-dimethylsilyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione

C36H44N2O8Si — CID 173209086

IUPAC1-[(2S,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-dimethylsilyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCOc1ccc(C(OC[C@H]2O[C@](n3ccc(=O)[nH]c3=O)([SiH](C)C)[C@H](OC(C)(C)C)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H44N2O8Si/c1-34(2,3)46-32-31(40)29(45-36(32,47(6)7)38-22-21-30(39)37-33(38)41)23-44-35(24-11-9-8-10-12-24,25-13-17-27(42-4)18-14-25)26-15-19-28(43-5)20-16-26/h8-22,29,31-32,40,47H,23H2,1-7H3,(H,37,39,41)/t29-,31-,32-,36+/m1/s1
InChIKeyZKGXLLNSGZZXGK-RZPUDJTGSA-N
MW660.84 g/mol
LogP4.18
Rot. Bonds11

About 1-[(2S,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-dimethylsilyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione

1-[(2S,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-dimethylsilyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 173209086) has the molecular formula C36H44N2O8Si and a molecular weight of 660.84 g/mol. Its IUPAC name is 1-[(2S,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-dimethylsilyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-dimethylsilyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID173209086
Molecular FormulaC36H44N2O8Si
Molecular Weight660.84 g/mol
Exact Mass660.29
IUPAC Name1-[(2S,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-dimethylsilyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCOc1ccc(C(OC[C@H]2O[C@](n3ccc(=O)[nH]c3=O)([SiH](C)C)[C@H](OC(C)(C)C)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H44N2O8Si/c1-34(2,3)46-32-31(40)29(45-36(32,47(6)7)38-22-21-30(39)37-33(38)41)23-44-35(24-11-9-8-10-12-24,25-13-17-27(42-4)18-14-25)26-15-19-28(43-5)20-16-26/h8-22,29,31-32,40,47H,23H2,1-7H3,(H,37,39,41)/t29-,31-,32-,36+/m1/s1
InChIKeyZKGXLLNSGZZXGK-RZPUDJTGSA-N
XLogP4.18
TPSA121.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.84
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-dimethylsilyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-dimethylsilyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione (CID 173209086) is 1-[(2S,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-dimethylsilyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-dimethylsilyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-dimethylsilyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione is COc1ccc(C(OC[C@H]2O[C@](n3ccc(=O)[nH]c3=O)([SiH](C)C)[C@H](OC(C)(C)C)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(2S,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-dimethylsilyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is ZKGXLLNSGZZXGK-RZPUDJTGSA-N. The full InChI is InChI=1S/C36H44N2O8Si/c1-34(2,3)46-32-31(40)29(45-36(32,47(6)7)38-22-21-30(39)37-33(38)41)23-44-35(24-11-9-8-10-12-24,25-13-17-27(42-4)18-14-25)26-15-19-28(43-5)20-16-26/h8-22,29,31-32,40,47H,23H2,1-7H3,(H,37,39,41)/t29-,31-,32-,36+/m1/s1.
What are the key properties of 1-[(2S,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-dimethylsilyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2S,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-dimethylsilyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 660.84 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-dimethylsilyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 173209086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).