3-[(2R,3R,4R,5R)-3-[[(1S,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-1H-pyrimidine-2,4-dione

C48H58N3O11PSSi — CID 175862291

About 3-[(2R,3R,4R,5R)-3-[[(1S,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-1H-pyrimidine-2,4-dione

3-[(2R,3R,4R,5R)-3-[[(1S,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-1H-pyrimidine-2,4-dione (PubChem CID 175862291) has the molecular formula C48H58N3O11PSSi and a molecular weight of 944.13 g/mol. Its IUPAC name is 3-[(2R,3R,4R,5R)-3-[[(1S,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2R,3R,4R,5R)-3-[[(1S,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-1H-pyrimidine-2,4-dione
• PubChem CID: 175862291
• Molecular Formula: C48H58N3O11PSSi
• Molecular Weight: 944.13 g/mol
• Exact Mass: 943.33
• IUPAC Name: 3-[(2R,3R,4R,5R)-3-[[(1S,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-1H-pyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3c(=O)cc[nH]c3=O)[C@H](O[P@@]3O[C@H](CS(=O)(=O)c4ccccc4)[C@@H]4CCCN43)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C48H58N3O11PSSi/c1-47(2,3)65(6,7)62-43-40(31-58-48(33-15-10-8-11-16-33,34-20-24-36(56-4)25-21-34)35-22-26-37(57-5)27-23-35)59-45(51-42(52)28-29-49-46(51)53)44(43)61-63-50-30-14-19-39(50)41(60-63)32-64(54,55)38-17-12-9-13-18-38/h8-13,15-18,20-29,39-41,43-45H,14,19,30-32H2,1-7H3,(H,49,53)/t39-,40+,41+,43+,44+,45+,63+/m0/s1
• InChIKey: WJLSKHLEBVMZNA-HRIOMYOBSA-N
• XLogP: 7.80
• TPSA: 156.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.13
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4R,5R)-3-[[(1S,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-1H-pyrimidine-2,4-dione?

The IUPAC name of 3-[(2R,3R,4R,5R)-3-[[(1S,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-1H-pyrimidine-2,4-dione (CID 175862291) is 3-[(2R,3R,4R,5R)-3-[[(1S,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 3-[(2R,3R,4R,5R)-3-[[(1S,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-1H-pyrimidine-2,4-dione?

The canonical SMILES for 3-[(2R,3R,4R,5R)-3-[[(1S,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-1H-pyrimidine-2,4-dione is COc1ccc(C(OC[C@H]2O[C@@H](n3c(=O)cc[nH]c3=O)[C@H](O[P@@]3O[C@H](CS(=O)(=O)c4ccccc4)[C@@H]4CCCN43)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[(2R,3R,4R,5R)-3-[[(1S,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-1H-pyrimidine-2,4-dione?

The InChIKey is WJLSKHLEBVMZNA-HRIOMYOBSA-N. The full InChI is InChI=1S/C48H58N3O11PSSi/c1-47(2,3)65(6,7)62-43-40(31-58-48(33-15-10-8-11-16-33,34-20-24-36(56-4)25-21-34)35-22-26-37(57-5)27-23-35)59-45(51-42(52)28-29-49-46(51)53)44(43)61-63-50-30-14-19-39(50)41(60-63)32-64(54,55)38-17-12-9-13-18-38/h8-13,15-18,20-29,39-41,43-45H,14,19,30-32H2,1-7H3,(H,49,53)/t39-,40+,41+,43+,44+,45+,63+/m0/s1.

What are the key properties of 3-[(2R,3R,4R,5R)-3-[[(1S,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-1H-pyrimidine-2,4-dione?

3-[(2R,3R,4R,5R)-3-[[(1S,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 944.13 g/mol, XLogP of 7.80, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3R,4R,5R)-3-[[(1S,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 175862291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).