1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(oxan-2-yloxy)oxolan-2-yl]pyrimidine-2,4-dione

C35H38N2O9 — CID 11734856

About 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(oxan-2-yloxy)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(oxan-2-yloxy)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 11734856) has the molecular formula C35H38N2O9 and a molecular weight of 630.69 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(oxan-2-yloxy)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(oxan-2-yloxy)oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 11734856
• Molecular Formula: C35H38N2O9
• Molecular Weight: 630.69 g/mol
• Exact Mass: 630.26
• IUPAC Name: 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(oxan-2-yloxy)oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC3CCCCO3)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C35H38N2O9/c1-41-26-15-11-24(12-16-26)35(23-8-4-3-5-9-23,25-13-17-27(42-2)18-14-25)44-22-28-31(39)32(46-30-10-6-7-21-43-30)33(45-28)37-20-19-29(38)36-34(37)40/h3-5,8-9,11-20,28,30-33,39H,6-7,10,21-22H2,1-2H3,(H,36,38,40)/t28-,30?,31-,32-,33-/m1/s1
• InChIKey: IWOLKNXGXZJHEV-SFJYDLPDSA-N
• XLogP: 3.73
• TPSA: 130.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.69
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-hydroxy-3-(oxan-2-yloxy)oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(oxan-2-yloxy)oxolan-2-yl]pyrimidine-2,4-dione (CID 11734856) is 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(oxan-2-yloxy)oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(oxan-2-yloxy)oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(oxan-2-yloxy)oxolan-2-yl]pyrimidine-2,4-dione is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC3CCCCO3)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(oxan-2-yloxy)oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is IWOLKNXGXZJHEV-SFJYDLPDSA-N. The full InChI is InChI=1S/C35H38N2O9/c1-41-26-15-11-24(12-16-26)35(23-8-4-3-5-9-23,25-13-17-27(42-2)18-14-25)44-22-28-31(39)32(46-30-10-6-7-21-43-30)33(45-28)37-20-19-29(38)36-34(37)40/h3-5,8-9,11-20,28,30-33,39H,6-7,10,21-22H2,1-2H3,(H,36,38,40)/t28-,30?,31-,32-,33-/m1/s1.

What are the key properties of 1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(oxan-2-yloxy)oxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(oxan-2-yloxy)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 630.69 g/mol, XLogP of 3.73, 11 rotatable bonds, 2 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-hydroxy-3-(oxan-2-yloxy)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 11734856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).