2-[2-acetyloxyethoxy-[(2R,3S,5R)-5-[[benzhydryloxy-bis(trimethylsilyloxy)silyl]oxymethyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethoxy]ethyl acetate

C49H77N6O15PSi3 — CID 157396348

About 2-[2-acetyloxyethoxy-[(2R,3S,5R)-5-[[benzhydryloxy-bis(trimethylsilyloxy)silyl]oxymethyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethoxy]ethyl acetate

2-[2-acetyloxyethoxy-[(2R,3S,5R)-5-[[benzhydryloxy-bis(trimethylsilyloxy)silyl]oxymethyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethoxy]ethyl acetate (PubChem CID 157396348) has the molecular formula C49H77N6O15PSi3 and a molecular weight of 1105.41 g/mol. Its IUPAC name is 2-[2-acetyloxyethoxy-[(2R,3S,5R)-5-[[benzhydryloxy-bis(trimethylsilyloxy)silyl]oxymethyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethoxy]ethyl acetate.

Molecular Properties

• Compound Name: 2-[2-acetyloxyethoxy-[(2R,3S,5R)-5-[[benzhydryloxy-bis(trimethylsilyloxy)silyl]oxymethyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethoxy]ethyl acetate
• PubChem CID: 157396348
• Molecular Formula: C49H77N6O15PSi3
• Molecular Weight: 1105.41 g/mol
• Exact Mass: 1104.45
• IUPAC Name: 2-[2-acetyloxyethoxy-[(2R,3S,5R)-5-[[benzhydryloxy-bis(trimethylsilyloxy)silyl]oxymethyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethoxy]ethyl acetate
• SMILES: CC(=O)OCCOC(OCCOC(C)=O)O[C@H]1C(OP(C)N(C(C)C)C(C)C)[C@@H](CO[Si](OC(c2ccccc2)c2ccccc2)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21
• InChI: InChI=1S/C49H77N6O15PSi3/c1-32(2)45(58)52-48-51-44-40(46(59)53-48)50-31-54(44)47-43(66-49(62-28-26-60-35(7)56)63-29-27-61-36(8)57)42(67-71(9)55(33(3)4)34(5)6)39(65-47)30-64-74(69-72(10,11)12,70-73(13,14)15)68-41(37-22-18-16-19-23-37)38-24-20-17-21-25-38/h16-25,31-34,39,41-43,47,49H,26-30H2,1-15H3,(H2,51,52,53,58,59)/t39-,42?,43+,47-,71?/m1/s1
• InChIKey: BMPOXBPWZWKZGS-ZFRWYDRSSA-N
• XLogP: 7.85
• TPSA: 231.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.41
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetyloxyethoxy-[(2R,3S,5R)-5-[[benzhydryloxy-bis(trimethylsilyloxy)silyl]oxymethyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethoxy]ethyl acetate?

The IUPAC name of 2-[2-acetyloxyethoxy-[(2R,3S,5R)-5-[[benzhydryloxy-bis(trimethylsilyloxy)silyl]oxymethyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethoxy]ethyl acetate (CID 157396348) is 2-[2-acetyloxyethoxy-[(2R,3S,5R)-5-[[benzhydryloxy-bis(trimethylsilyloxy)silyl]oxymethyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethoxy]ethyl acetate.

What is the SMILES notation for 2-[2-acetyloxyethoxy-[(2R,3S,5R)-5-[[benzhydryloxy-bis(trimethylsilyloxy)silyl]oxymethyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethoxy]ethyl acetate?

The canonical SMILES for 2-[2-acetyloxyethoxy-[(2R,3S,5R)-5-[[benzhydryloxy-bis(trimethylsilyloxy)silyl]oxymethyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethoxy]ethyl acetate is CC(=O)OCCOC(OCCOC(C)=O)O[C@H]1C(OP(C)N(C(C)C)C(C)C)[C@@H](CO[Si](OC(c2ccccc2)c2ccccc2)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21.

What is the InChIKey of 2-[2-acetyloxyethoxy-[(2R,3S,5R)-5-[[benzhydryloxy-bis(trimethylsilyloxy)silyl]oxymethyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethoxy]ethyl acetate?

The InChIKey is BMPOXBPWZWKZGS-ZFRWYDRSSA-N. The full InChI is InChI=1S/C49H77N6O15PSi3/c1-32(2)45(58)52-48-51-44-40(46(59)53-48)50-31-54(44)47-43(66-49(62-28-26-60-35(7)56)63-29-27-61-36(8)57)42(67-71(9)55(33(3)4)34(5)6)39(65-47)30-64-74(69-72(10,11)12,70-73(13,14)15)68-41(37-22-18-16-19-23-37)38-24-20-17-21-25-38/h16-25,31-34,39,41-43,47,49H,26-30H2,1-15H3,(H2,51,52,53,58,59)/t39-,42?,43+,47-,71?/m1/s1.

What are the key properties of 2-[2-acetyloxyethoxy-[(2R,3S,5R)-5-[[benzhydryloxy-bis(trimethylsilyloxy)silyl]oxymethyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethoxy]ethyl acetate?

2-[2-acetyloxyethoxy-[(2R,3S,5R)-5-[[benzhydryloxy-bis(trimethylsilyloxy)silyl]oxymethyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethoxy]ethyl acetate has a molecular weight of 1105.41 g/mol, XLogP of 7.85, 29 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-acetyloxyethoxy-[(2R,3S,5R)-5-[[benzhydryloxy-bis(trimethylsilyloxy)silyl]oxymethyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethoxy]ethyl acetate is sourced from PubChem (CID 157396348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).