2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol

C38H47N5O6Si — CID 155898713

About 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol

2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol (PubChem CID 155898713) has the molecular formula C38H47N5O6Si and a molecular weight of 697.91 g/mol. Its IUPAC name is 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol.

Molecular Properties

• Compound Name: 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
• PubChem CID: 155898713
• Molecular Formula: C38H47N5O6Si
• Molecular Weight: 697.91 g/mol
• Exact Mass: 697.33
• IUPAC Name: 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
• SMILES: CNc1ncnc2c1ncn2C1OC(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(O)C1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C38H47N5O6Si/c1-37(2,3)50(7,8)49-33-32(44)30(48-36(33)43-24-42-31-34(39-4)40-23-41-35(31)43)22-47-38(25-12-10-9-11-13-25,26-14-18-28(45-5)19-15-26)27-16-20-29(46-6)21-17-27/h9-21,23-24,30,32-33,36,44H,22H2,1-8H3,(H,39,40,41)
• InChIKey: KEEBYCOQGORZDK-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 122.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.91
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol?

The IUPAC name of 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol (CID 155898713) is 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol.

What is the SMILES notation for 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol?

The canonical SMILES for 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol is CNc1ncnc2c1ncn2C1OC(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(O)C1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol?

The InChIKey is KEEBYCOQGORZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O6Si/c1-37(2,3)50(7,8)49-33-32(44)30(48-36(33)43-24-42-31-34(39-4)40-23-41-35(31)43)22-47-38(25-12-10-9-11-13-25,26-14-18-28(45-5)19-15-26)27-16-20-29(46-6)21-17-27/h9-21,23-24,30,32-33,36,44H,22H2,1-8H3,(H,39,40,41).

What are the key properties of 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol?

2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol has a molecular weight of 697.91 g/mol, XLogP of 6.54, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol is sourced from PubChem (CID 155898713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).