[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl]oxy-hydroxyphosphanyl]oxymethyl]-4-fluorooxolan-3-yl] benzoate

C45H54FN10O10PSSi — CID 158154229

About [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl]oxy-hydroxyphosphanyl]oxymethyl]-4-fluorooxolan-3-yl] benzoate

[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl]oxy-hydroxyphosphanyl]oxymethyl]-4-fluorooxolan-3-yl] benzoate (PubChem CID 158154229) has the molecular formula C45H54FN10O10PSSi and a molecular weight of 1005.11 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl]oxy-hydroxyphosphanyl]oxymethyl]-4-fluorooxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl]oxy-hydroxyphosphanyl]oxymethyl]-4-fluorooxolan-3-yl] benzoate
• PubChem CID: 158154229
• Molecular Formula: C45H54FN10O10PSSi
• Molecular Weight: 1005.11 g/mol
• Exact Mass: 1004.32
• IUPAC Name: [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl]oxy-hydroxyphosphanyl]oxymethyl]-4-fluorooxolan-3-yl] benzoate
• SMILES: CC[C@H]1S[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OP(O)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](F)[C@@H]2OC(=O)c2ccccc2)[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C45H54FN10O10PSSi/c1-9-28-33(66-69(7,8)45(4,5)6)34(42(68-28)56-23-50-31-37(56)52-44(54-40(31)59)53-38(57)24(2)3)65-67(61)62-20-27-32(64-43(60)26-18-14-11-15-19-26)29(46)41(63-27)55-22-49-30-35(47-21-48-36(30)55)51-39(58)25-16-12-10-13-17-25/h10-19,21-24,27-29,32-34,41-42,61H,9,20H2,1-8H3,(H,47,48,51,58)(H2,52,53,54,57,59)/t27-,28-,29+,32-,33-,34-,41-,42-,67?/m1/s1
• InChIKey: UJORTWQGTJQXAO-OKCSAZBASA-N
• XLogP: 7.30
• TPSA: 248.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.11
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl]oxy-hydroxyphosphanyl]oxymethyl]-4-fluorooxolan-3-yl] benzoate?

The IUPAC name of [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl]oxy-hydroxyphosphanyl]oxymethyl]-4-fluorooxolan-3-yl] benzoate (CID 158154229) is [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl]oxy-hydroxyphosphanyl]oxymethyl]-4-fluorooxolan-3-yl] benzoate.

What is the SMILES notation for [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl]oxy-hydroxyphosphanyl]oxymethyl]-4-fluorooxolan-3-yl] benzoate?

The canonical SMILES for [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl]oxy-hydroxyphosphanyl]oxymethyl]-4-fluorooxolan-3-yl] benzoate is CC[C@H]1S[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OP(O)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](F)[C@@H]2OC(=O)c2ccccc2)[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl]oxy-hydroxyphosphanyl]oxymethyl]-4-fluorooxolan-3-yl] benzoate?

The InChIKey is UJORTWQGTJQXAO-OKCSAZBASA-N. The full InChI is InChI=1S/C45H54FN10O10PSSi/c1-9-28-33(66-69(7,8)45(4,5)6)34(42(68-28)56-23-50-31-37(56)52-44(54-40(31)59)53-38(57)24(2)3)65-67(61)62-20-27-32(64-43(60)26-18-14-11-15-19-26)29(46)41(63-27)55-22-49-30-35(47-21-48-36(30)55)51-39(58)25-16-12-10-13-17-25/h10-19,21-24,27-29,32-34,41-42,61H,9,20H2,1-8H3,(H,47,48,51,58)(H2,52,53,54,57,59)/t27-,28-,29+,32-,33-,34-,41-,42-,67?/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl]oxy-hydroxyphosphanyl]oxymethyl]-4-fluorooxolan-3-yl] benzoate?

[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl]oxy-hydroxyphosphanyl]oxymethyl]-4-fluorooxolan-3-yl] benzoate has a molecular weight of 1005.11 g/mol, XLogP of 7.30, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl]oxy-hydroxyphosphanyl]oxymethyl]-4-fluorooxolan-3-yl] benzoate is sourced from PubChem (CID 158154229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).