[(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-4-benzoyloxy-2-[[[di(propan-2-yl)amino]-(2-trimethylsilylethoxy)phosphanyl]oxymethyl]oxolan-3-yl] benzoate

C37H49N6O9PSi — CID 11193596

IUPAC[(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-4-benzoyloxy-2-[[[di(propan-2-yl)amino]-(2-trimethylsilylethoxy)phosphanyl]oxymethyl]oxolan-3-yl] benzoate
SMILESCC(=O)Nc1ncnc2c1[nH]c(=O)n2[C@@H]1O[C@H](COP(OCC[Si](C)(C)C)N(C(C)C)C(C)C)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C37H49N6O9PSi/c1-23(2)43(24(3)4)53(48-19-20-54(6,7)8)49-21-28-30(51-35(45)26-15-11-9-12-16-26)31(52-36(46)27-17-13-10-14-18-27)34(50-28)42-33-29(41-37(42)47)32(38-22-39-33)40-25(5)44/h9-18,22-24,28,30-31,34H,19-21H2,1-8H3,(H,41,47)(H,38,39,40,44)/t28-,30-,31-,34-,53?/m1/s1
InChIKeyOXUZESUSZWSKQH-SYBXZEODSA-N
MW780.89 g/mol
LogP6.14
Rot. Bonds16

About [(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-4-benzoyloxy-2-[[[di(propan-2-yl)amino]-(2-trimethylsilylethoxy)phosphanyl]oxymethyl]oxolan-3-yl] benzoate

[(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-4-benzoyloxy-2-[[[di(propan-2-yl)amino]-(2-trimethylsilylethoxy)phosphanyl]oxymethyl]oxolan-3-yl] benzoate (PubChem CID 11193596) has the molecular formula C37H49N6O9PSi and a molecular weight of 780.89 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-4-benzoyloxy-2-[[[di(propan-2-yl)amino]-(2-trimethylsilylethoxy)phosphanyl]oxymethyl]oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-4-benzoyloxy-2-[[[di(propan-2-yl)amino]-(2-trimethylsilylethoxy)phosphanyl]oxymethyl]oxolan-3-yl] benzoate
PubChem CID11193596
Molecular FormulaC37H49N6O9PSi
Molecular Weight780.89 g/mol
Exact Mass780.31
IUPAC Name[(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-4-benzoyloxy-2-[[[di(propan-2-yl)amino]-(2-trimethylsilylethoxy)phosphanyl]oxymethyl]oxolan-3-yl] benzoate
SMILESCC(=O)Nc1ncnc2c1[nH]c(=O)n2[C@@H]1O[C@H](COP(OCC[Si](C)(C)C)N(C(C)C)C(C)C)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C37H49N6O9PSi/c1-23(2)43(24(3)4)53(48-19-20-54(6,7)8)49-21-28-30(51-35(45)26-15-11-9-12-16-26)31(52-36(46)27-17-13-10-14-18-27)34(50-28)42-33-29(41-37(42)47)32(38-22-39-33)40-25(5)44/h9-18,22-24,28,30-31,34H,19-21H2,1-8H3,(H,41,47)(H,38,39,40,44)/t28-,30-,31-,34-,53?/m1/s1
InChIKeyOXUZESUSZWSKQH-SYBXZEODSA-N
XLogP6.14
TPSA176.20 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.89
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-4-benzoyloxy-2-[[[di(propan-2-yl)amino]-(2-trimethylsilylethoxy)phosphanyl]oxymethyl]oxolan-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-4-benzoyloxy-2-[[[di(propan-2-yl)amino]-(2-trimethylsilylethoxy)phosphanyl]oxymethyl]oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-4-benzoyloxy-2-[[[di(propan-2-yl)amino]-(2-trimethylsilylethoxy)phosphanyl]oxymethyl]oxolan-3-yl] benzoate (CID 11193596) is [(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-4-benzoyloxy-2-[[[di(propan-2-yl)amino]-(2-trimethylsilylethoxy)phosphanyl]oxymethyl]oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-4-benzoyloxy-2-[[[di(propan-2-yl)amino]-(2-trimethylsilylethoxy)phosphanyl]oxymethyl]oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-4-benzoyloxy-2-[[[di(propan-2-yl)amino]-(2-trimethylsilylethoxy)phosphanyl]oxymethyl]oxolan-3-yl] benzoate is CC(=O)Nc1ncnc2c1[nH]c(=O)n2[C@@H]1O[C@H](COP(OCC[Si](C)(C)C)N(C(C)C)C(C)C)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-4-benzoyloxy-2-[[[di(propan-2-yl)amino]-(2-trimethylsilylethoxy)phosphanyl]oxymethyl]oxolan-3-yl] benzoate?
The InChIKey is OXUZESUSZWSKQH-SYBXZEODSA-N. The full InChI is InChI=1S/C37H49N6O9PSi/c1-23(2)43(24(3)4)53(48-19-20-54(6,7)8)49-21-28-30(51-35(45)26-15-11-9-12-16-26)31(52-36(46)27-17-13-10-14-18-27)34(50-28)42-33-29(41-37(42)47)32(38-22-39-33)40-25(5)44/h9-18,22-24,28,30-31,34H,19-21H2,1-8H3,(H,41,47)(H,38,39,40,44)/t28-,30-,31-,34-,53?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-4-benzoyloxy-2-[[[di(propan-2-yl)amino]-(2-trimethylsilylethoxy)phosphanyl]oxymethyl]oxolan-3-yl] benzoate?
[(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-4-benzoyloxy-2-[[[di(propan-2-yl)amino]-(2-trimethylsilylethoxy)phosphanyl]oxymethyl]oxolan-3-yl] benzoate has a molecular weight of 780.89 g/mol, XLogP of 6.14, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-4-benzoyloxy-2-[[[di(propan-2-yl)amino]-(2-trimethylsilylethoxy)phosphanyl]oxymethyl]oxolan-3-yl] benzoate is sourced from PubChem (CID 11193596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).