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

C33H36N2O9 — CID 169242708

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

3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-1H-pyrimidine-2,4-dione (PubChem CID 169242708) has the molecular formula C33H36N2O9 and a molecular weight of 604.66 g/mol. Its IUPAC name is 3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-1H-pyrimidine-2,4-dione
• PubChem CID: 169242708
• Molecular Formula: C33H36N2O9
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.24
• IUPAC Name: 3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-1H-pyrimidine-2,4-dione
• SMILES: COCCO[C@H]1[C@@H](O)[C@H](n2c(=O)cc[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
• InChI: InChI=1S/C33H36N2O9/c1-39-19-20-42-30-27(44-31(29(30)37)35-28(36)17-18-34-32(35)38)21-43-33(22-7-5-4-6-8-22,23-9-13-25(40-2)14-10-23)24-11-15-26(41-3)16-12-24/h4-18,27,29-31,37H,19-21H2,1-3H3,(H,34,38)/t27-,29-,30-,31-/m1/s1
• InChIKey: WEMRBGCLAMRDCI-PMFUCWTESA-N
• XLogP: 2.85
• TPSA: 130.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.66
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-1H-pyrimidine-2,4-dione?

The IUPAC name of 3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-1H-pyrimidine-2,4-dione (CID 169242708) is 3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-1H-pyrimidine-2,4-dione.

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

The canonical SMILES for 3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-1H-pyrimidine-2,4-dione is COCCO[C@H]1[C@@H](O)[C@H](n2c(=O)cc[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.

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

The InChIKey is WEMRBGCLAMRDCI-PMFUCWTESA-N. The full InChI is InChI=1S/C33H36N2O9/c1-39-19-20-42-30-27(44-31(29(30)37)35-28(36)17-18-34-32(35)38)21-43-33(22-7-5-4-6-8-22,23-9-13-25(40-2)14-10-23)24-11-15-26(41-3)16-12-24/h4-18,27,29-31,37H,19-21H2,1-3H3,(H,34,38)/t27-,29-,30-,31-/m1/s1.

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

3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 604.66 g/mol, XLogP of 2.85, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 169242708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).