2-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]-N-methylacetamide

C40H50N6O6Si — CID 140822380

About 2-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]-N-methylacetamide

2-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]-N-methylacetamide (PubChem CID 140822380) has the molecular formula C40H50N6O6Si and a molecular weight of 738.96 g/mol. Its IUPAC name is 2-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]-N-methylacetamide
• PubChem CID: 140822380
• Molecular Formula: C40H50N6O6Si
• Molecular Weight: 738.96 g/mol
• Exact Mass: 738.36
• IUPAC Name: 2-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]-N-methylacetamide
• SMILES: CNC(=O)CNc1ncnc2c1ncn2[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1
• InChI: InChI=1S/C40H50N6O6Si/c1-39(2,3)53(7,8)52-32-22-35(46-26-45-36-37(42-23-34(47)41-4)43-25-44-38(36)46)51-33(32)24-50-40(27-12-10-9-11-13-27,28-14-18-30(48-5)19-15-28)29-16-20-31(49-6)21-17-29/h9-21,25-26,32-33,35H,22-24H2,1-8H3,(H,41,47)(H,42,43,44)/t32-,33+,35+/m0/s1
• InChIKey: BYCDISCHHIUKNP-VUHKNJSWSA-N
• XLogP: 6.69
• TPSA: 130.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.96
LogP ≤ 5	6.69
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-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]-N-methylacetamide?

The IUPAC name of 2-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]-N-methylacetamide (CID 140822380) is 2-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]-N-methylacetamide.

What is the SMILES notation for 2-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]-N-methylacetamide?

The canonical SMILES for 2-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]-N-methylacetamide is CNC(=O)CNc1ncnc2c1ncn2[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1.

What is the InChIKey of 2-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]-N-methylacetamide?

The InChIKey is BYCDISCHHIUKNP-VUHKNJSWSA-N. The full InChI is InChI=1S/C40H50N6O6Si/c1-39(2,3)53(7,8)52-32-22-35(46-26-45-36-37(42-23-34(47)41-4)43-25-44-38(36)46)51-33(32)24-50-40(27-12-10-9-11-13-27,28-14-18-30(48-5)19-15-28)29-16-20-31(49-6)21-17-29/h9-21,25-26,32-33,35H,22-24H2,1-8H3,(H,41,47)(H,42,43,44)/t32-,33+,35+/m0/s1.

What are the key properties of 2-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]-N-methylacetamide?

2-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]-N-methylacetamide has a molecular weight of 738.96 g/mol, XLogP of 6.69, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]amino]-N-methylacetamide is sourced from PubChem (CID 140822380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).