2-trimethylsilylethyl N-(2-aminoacetyl)-N-[2-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethoxymethylamino]carbamate

C48H67N7O11Si2 — CID 172802225

About 2-trimethylsilylethyl N-(2-aminoacetyl)-N-[2-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethoxymethylamino]carbamate

2-trimethylsilylethyl N-(2-aminoacetyl)-N-[2-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethoxymethylamino]carbamate (PubChem CID 172802225) has the molecular formula C48H67N7O11Si2 and a molecular weight of 974.27 g/mol. Its IUPAC name is 2-trimethylsilylethyl N-(2-aminoacetyl)-N-[2-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethoxymethylamino]carbamate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl N-(2-aminoacetyl)-N-[2-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethoxymethylamino]carbamate
• PubChem CID: 172802225
• Molecular Formula: C48H67N7O11Si2
• Molecular Weight: 974.27 g/mol
• Exact Mass: 973.44
• IUPAC Name: 2-trimethylsilylethyl N-(2-aminoacetyl)-N-[2-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethoxymethylamino]carbamate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)n(CCOCNN(C(=O)CN)C(=O)OCC[Si](C)(C)C)cnc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C48H67N7O11Si2/c1-47(2,3)68(9,10)66-42-41(57)38(29-64-48(33-14-12-11-13-15-33,34-16-20-36(60-4)21-17-34)35-18-22-37(61-5)23-19-35)65-45(42)54-31-50-40-43(54)51-30-53(44(40)58)24-25-62-32-52-55(39(56)28-49)46(59)63-26-27-67(6,7)8/h11-23,30-31,38,41-42,45,52,57H,24-29,32,49H2,1-10H3/t38-,41-,42-,45-/m1/s1
• InChIKey: RACAAMIRUNLYBG-BKDBLBQYSA-N
• XLogP: 6.01
• TPSA: 212.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.27
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 2-trimethylsilylethyl N-(2-aminoacetyl)-N-[2-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethoxymethylamino]carbamate?

The IUPAC name of 2-trimethylsilylethyl N-(2-aminoacetyl)-N-[2-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethoxymethylamino]carbamate (CID 172802225) is 2-trimethylsilylethyl N-(2-aminoacetyl)-N-[2-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethoxymethylamino]carbamate.

What is the SMILES notation for 2-trimethylsilylethyl N-(2-aminoacetyl)-N-[2-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethoxymethylamino]carbamate?

The canonical SMILES for 2-trimethylsilylethyl N-(2-aminoacetyl)-N-[2-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethoxymethylamino]carbamate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)n(CCOCNN(C(=O)CN)C(=O)OCC[Si](C)(C)C)cnc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 2-trimethylsilylethyl N-(2-aminoacetyl)-N-[2-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethoxymethylamino]carbamate?

The InChIKey is RACAAMIRUNLYBG-BKDBLBQYSA-N. The full InChI is InChI=1S/C48H67N7O11Si2/c1-47(2,3)68(9,10)66-42-41(57)38(29-64-48(33-14-12-11-13-15-33,34-16-20-36(60-4)21-17-34)35-18-22-37(61-5)23-19-35)65-45(42)54-31-50-40-43(54)51-30-53(44(40)58)24-25-62-32-52-55(39(56)28-49)46(59)63-26-27-67(6,7)8/h11-23,30-31,38,41-42,45,52,57H,24-29,32,49H2,1-10H3/t38-,41-,42-,45-/m1/s1.

What are the key properties of 2-trimethylsilylethyl N-(2-aminoacetyl)-N-[2-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethoxymethylamino]carbamate?

2-trimethylsilylethyl N-(2-aminoacetyl)-N-[2-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethoxymethylamino]carbamate has a molecular weight of 974.27 g/mol, XLogP of 6.01, 21 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl N-(2-aminoacetyl)-N-[2-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethoxymethylamino]carbamate is sourced from PubChem (CID 172802225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).