1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxyamino)oxolan-2-yl]pyrimidine-2,4-dione

C37H47N3O8Si — CID 10652222

About 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxyamino)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxyamino)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 10652222) has the molecular formula C37H47N3O8Si and a molecular weight of 689.88 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxyamino)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxyamino)oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 10652222
• Molecular Formula: C37H47N3O8Si
• Molecular Weight: 689.88 g/mol
• Exact Mass: 689.31
• IUPAC Name: 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxyamino)oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: CON[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C37H47N3O8Si/c1-36(2,3)49(7,8)48-33-30(47-34(32(33)39-45-6)40-23-22-31(41)38-35(40)42)24-46-37(25-12-10-9-11-13-25,26-14-18-28(43-4)19-15-26)27-16-20-29(44-5)21-17-27/h9-23,30,32-34,39H,24H2,1-8H3,(H,38,41,42)/t30-,32-,33-,34-/m1/s1
• InChIKey: SIQABYWEUYRNJK-DWNQJFHRSA-N
• XLogP: 5.37
• TPSA: 122.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.88
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxyamino)oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxyamino)oxolan-2-yl]pyrimidine-2,4-dione (CID 10652222) is 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxyamino)oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxyamino)oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxyamino)oxolan-2-yl]pyrimidine-2,4-dione is CON[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxyamino)oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is SIQABYWEUYRNJK-DWNQJFHRSA-N. The full InChI is InChI=1S/C37H47N3O8Si/c1-36(2,3)49(7,8)48-33-30(47-34(32(33)39-45-6)40-23-22-31(41)38-35(40)42)24-46-37(25-12-10-9-11-13-25,26-14-18-28(43-4)19-15-26)27-16-20-29(44-5)21-17-27/h9-23,30,32-34,39H,24H2,1-8H3,(H,38,41,42)/t30-,32-,33-,34-/m1/s1.

What are the key properties of 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxyamino)oxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxyamino)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 689.88 g/mol, XLogP of 5.37, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxyamino)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 10652222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).