prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate

C49H56N3O11PSi — CID 11803906

About prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate

prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate (PubChem CID 11803906) has the molecular formula C49H56N3O11PSi and a molecular weight of 922.06 g/mol. Its IUPAC name is prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate
• PubChem CID: 11803906
• Molecular Formula: C49H56N3O11PSi
• Molecular Weight: 922.06 g/mol
• Exact Mass: 921.34
• IUPAC Name: prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate
• SMILES: C=CCOC(=O)Nc1nc(=O)n([C@H]2C[C@H](OP(OCC=C)OC(C(=O)c3ccccc3)c3cc(OC)cc(OC)c3)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)cc1C
• InChI: InChI=1S/C49H56N3O11PSi/c1-9-26-58-48(55)51-46-34(3)32-52(47(54)50-46)43-31-41(42(61-43)33-60-65(49(4,5)6,39-22-16-12-17-23-39)40-24-18-13-19-25-40)62-64(59-27-10-2)63-45(44(53)35-20-14-11-15-21-35)36-28-37(56-7)30-38(29-36)57-8/h9-25,28-30,32,41-43,45H,1-2,26-27,31,33H2,3-8H3,(H,50,51,54,55)/t41-,42+,43+,45?,64?/m0/s1
• InChIKey: MBHRHOPEVPNDLR-RVCNVAQASA-N
• XLogP: 8.62
• TPSA: 154.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.06
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate?

The IUPAC name of prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate (CID 11803906) is prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate.

What is the SMILES notation for prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate?

The canonical SMILES for prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate is C=CCOC(=O)Nc1nc(=O)n([C@H]2C[C@H](OP(OCC=C)OC(C(=O)c3ccccc3)c3cc(OC)cc(OC)c3)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)cc1C.

What is the InChIKey of prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate?

The InChIKey is MBHRHOPEVPNDLR-RVCNVAQASA-N. The full InChI is InChI=1S/C49H56N3O11PSi/c1-9-26-58-48(55)51-46-34(3)32-52(47(54)50-46)43-31-41(42(61-43)33-60-65(49(4,5)6,39-22-16-12-17-23-39)40-24-18-13-19-25-40)62-64(59-27-10-2)63-45(44(53)35-20-14-11-15-21-35)36-28-37(56-7)30-38(29-36)57-8/h9-25,28-30,32,41-43,45H,1-2,26-27,31,33H2,3-8H3,(H,50,51,54,55)/t41-,42+,43+,45?,64?/m0/s1.

What are the key properties of prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate?

prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 922.06 g/mol, XLogP of 8.62, 21 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 11803906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).