3-[(2R,4S,5R)-4-[[(1R,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]oxolan-2-yl]-1H-pyrimidine-2,4-dione

C42H44N3O10PS — CID 174175484

About 3-[(2R,4S,5R)-4-[[(1R,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]oxolan-2-yl]-1H-pyrimidine-2,4-dione

3-[(2R,4S,5R)-4-[[(1R,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]oxolan-2-yl]-1H-pyrimidine-2,4-dione (PubChem CID 174175484) has the molecular formula C42H44N3O10PS and a molecular weight of 813.87 g/mol. Its IUPAC name is 3-[(2R,4S,5R)-4-[[(1R,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]oxolan-2-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2R,4S,5R)-4-[[(1R,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]oxolan-2-yl]-1H-pyrimidine-2,4-dione
• PubChem CID: 174175484
• Molecular Formula: C42H44N3O10PS
• Molecular Weight: 813.87 g/mol
• Exact Mass: 813.25
• IUPAC Name: 3-[(2R,4S,5R)-4-[[(1R,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]oxolan-2-yl]-1H-pyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3c(=O)cc[nH]c3=O)C[C@@H]2O[P@]2O[C@H](CS(=O)(=O)c3ccccc3)[C@@H]3CCCN32)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C42H44N3O10PS/c1-50-32-19-15-30(16-20-32)42(29-10-5-3-6-11-29,31-17-21-33(51-2)22-18-31)52-27-37-36(26-40(53-37)45-39(46)23-24-43-41(45)47)54-56-44-25-9-14-35(44)38(55-56)28-57(48,49)34-12-7-4-8-13-34/h3-8,10-13,15-24,35-38,40H,9,14,25-28H2,1-2H3,(H,43,47)/t35-,36-,37+,38+,40+,56+/m0/s1
• InChIKey: PWYKNSCWBUOEPF-IQRCJJFMSA-N
• XLogP: 5.80
• TPSA: 147.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.87
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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,4S,5R)-4-[[(1R,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]oxolan-2-yl]-1H-pyrimidine-2,4-dione?

The IUPAC name of 3-[(2R,4S,5R)-4-[[(1R,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]oxolan-2-yl]-1H-pyrimidine-2,4-dione (CID 174175484) is 3-[(2R,4S,5R)-4-[[(1R,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]oxolan-2-yl]-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 3-[(2R,4S,5R)-4-[[(1R,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]oxolan-2-yl]-1H-pyrimidine-2,4-dione?

The canonical SMILES for 3-[(2R,4S,5R)-4-[[(1R,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]oxolan-2-yl]-1H-pyrimidine-2,4-dione is COc1ccc(C(OC[C@H]2O[C@@H](n3c(=O)cc[nH]c3=O)C[C@@H]2O[P@]2O[C@H](CS(=O)(=O)c3ccccc3)[C@@H]3CCCN32)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[(2R,4S,5R)-4-[[(1R,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]oxolan-2-yl]-1H-pyrimidine-2,4-dione?

The InChIKey is PWYKNSCWBUOEPF-IQRCJJFMSA-N. The full InChI is InChI=1S/C42H44N3O10PS/c1-50-32-19-15-30(16-20-32)42(29-10-5-3-6-11-29,31-17-21-33(51-2)22-18-31)52-27-37-36(26-40(53-37)45-39(46)23-24-43-41(45)47)54-56-44-25-9-14-35(44)38(55-56)28-57(48,49)34-12-7-4-8-13-34/h3-8,10-13,15-24,35-38,40H,9,14,25-28H2,1-2H3,(H,43,47)/t35-,36-,37+,38+,40+,56+/m0/s1.

What are the key properties of 3-[(2R,4S,5R)-4-[[(1R,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]oxolan-2-yl]-1H-pyrimidine-2,4-dione?

3-[(2R,4S,5R)-4-[[(1R,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]oxolan-2-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 813.87 g/mol, XLogP of 5.80, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,4S,5R)-4-[[(1R,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]oxolan-2-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 174175484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).