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

C40H42N3O9PS — CID 174145024

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

1-[2-[[(1R,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]pyrimidine-2,4-dione (PubChem CID 174145024) has the molecular formula C40H42N3O9PS and a molecular weight of 771.83 g/mol. Its IUPAC name is 1-[2-[[(1R,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-[[(1R,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]pyrimidine-2,4-dione
• PubChem CID: 174145024
• Molecular Formula: C40H42N3O9PS
• Molecular Weight: 771.83 g/mol
• Exact Mass: 771.24
• IUPAC Name: 1-[2-[[(1R,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]pyrimidine-2,4-dione
• SMILES: COc1ccc(C(OCC(Cn2ccc(=O)[nH]c2=O)O[P@]2O[C@H](CS(=O)(=O)c3ccccc3)[C@@H]3CCCN32)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C40H42N3O9PS/c1-48-32-19-15-30(16-20-32)40(29-10-5-3-6-11-29,31-17-21-33(49-2)22-18-31)50-27-34(26-42-25-23-38(44)41-39(42)45)51-53-43-24-9-14-36(43)37(52-53)28-54(46,47)35-12-7-4-8-13-35/h3-8,10-13,15-23,25,34,36-37H,9,14,24,26-28H2,1-2H3,(H,41,44,45)/t34?,36-,37+,53+/m0/s1
• InChIKey: QGAWWKPJERGNMU-NTLXHGDWSA-N
• XLogP: 5.51
• TPSA: 138.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.83
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 1-[2-[[(1R,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]pyrimidine-2,4-dione?

The IUPAC name of 1-[2-[[(1R,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]pyrimidine-2,4-dione (CID 174145024) is 1-[2-[[(1R,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-[2-[[(1R,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]pyrimidine-2,4-dione is COc1ccc(C(OCC(Cn2ccc(=O)[nH]c2=O)O[P@]2O[C@H](CS(=O)(=O)c3ccccc3)[C@@H]3CCCN32)(c2ccccc2)c2ccc(OC)cc2)cc1.

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

The InChIKey is QGAWWKPJERGNMU-NTLXHGDWSA-N. The full InChI is InChI=1S/C40H42N3O9PS/c1-48-32-19-15-30(16-20-32)40(29-10-5-3-6-11-29,31-17-21-33(49-2)22-18-31)50-27-34(26-42-25-23-38(44)41-39(42)45)51-53-43-24-9-14-36(43)37(52-53)28-54(46,47)35-12-7-4-8-13-35/h3-8,10-13,15-23,25,34,36-37H,9,14,24,26-28H2,1-2H3,(H,41,44,45)/t34?,36-,37+,53+/m0/s1.

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

1-[2-[[(1R,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]pyrimidine-2,4-dione has a molecular weight of 771.83 g/mol, XLogP of 5.51, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(1R,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]pyrimidine-2,4-dione is sourced from PubChem (CID 174145024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).