1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione

C38H48N3O8P — CID 167312638

About 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 167312638) has the molecular formula C38H48N3O8P and a molecular weight of 705.79 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 167312638
• Molecular Formula: C38H48N3O8P
• Molecular Weight: 705.79 g/mol
• Exact Mass: 705.32
• IUPAC Name: 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC)[C@@H]2OP(C)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C38H48N3O8P/c1-25(2)41(26(3)4)50(8)49-34-32(48-36(35(34)46-7)40-23-22-33(42)39-37(40)43)24-47-38(27-12-10-9-11-13-27,28-14-18-30(44-5)19-15-28)29-16-20-31(45-6)21-17-29/h9-23,25-26,32,34-36H,24H2,1-8H3,(H,39,42,43)/t32-,34-,35-,36-,50?/m1/s1
• InChIKey: OMQYBRGCCIXKCN-IFQFNZHASA-N
• XLogP: 5.92
• TPSA: 113.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.79
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione (CID 167312638) is 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC)[C@@H]2OP(C)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is OMQYBRGCCIXKCN-IFQFNZHASA-N. The full InChI is InChI=1S/C38H48N3O8P/c1-25(2)41(26(3)4)50(8)49-34-32(48-36(35(34)46-7)40-23-22-33(42)39-37(40)43)24-47-38(27-12-10-9-11-13-27,28-14-18-30(44-5)19-15-28)29-16-20-31(45-6)21-17-29/h9-23,25-26,32,34-36H,24H2,1-8H3,(H,39,42,43)/t32-,34-,35-,36-,50?/m1/s1.

What are the key properties of 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 705.79 g/mol, XLogP of 5.92, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 167312638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).