[(2S,3S,4R)-4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylcarbamoyl)purin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate

C48H50N8O7 — CID 142081109

About [(2S,3S,4R)-4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylcarbamoyl)purin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate

[(2S,3S,4R)-4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylcarbamoyl)purin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate (PubChem CID 142081109) has the molecular formula C48H50N8O7 and a molecular weight of 850.98 g/mol. Its IUPAC name is [(2S,3S,4R)-4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylcarbamoyl)purin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3S,4R)-4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylcarbamoyl)purin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate
• PubChem CID: 142081109
• Molecular Formula: C48H50N8O7
• Molecular Weight: 850.98 g/mol
• Exact Mass: 850.38
• IUPAC Name: [(2S,3S,4R)-4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylcarbamoyl)purin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate
• SMILES: CCNC(=O)[C@H]1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCN4CCCCC4)nc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C48H50N8O7/c1-2-49-44(57)39-38(62-47(59)34-22-12-5-13-23-34)40(63-48(60)35-24-14-6-15-25-35)46(61-39)56-31-52-37-41(51-30-36(32-18-8-3-9-19-32)33-20-10-4-11-21-33)53-42(54-43(37)56)45(58)50-26-29-55-27-16-7-17-28-55/h3-6,8-15,18-25,31,36,38-40,46H,2,7,16-17,26-30H2,1H3,(H,49,57)(H,50,58)(H,51,53,54)/t38-,39+,40-,46?/m1/s1
• InChIKey: BQPAJAJHULSIMD-PPBQKEQOSA-N
• XLogP: 5.77
• TPSA: 178.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.98
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylcarbamoyl)purin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate?

The IUPAC name of [(2S,3S,4R)-4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylcarbamoyl)purin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate (CID 142081109) is [(2S,3S,4R)-4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylcarbamoyl)purin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate.

What is the SMILES notation for [(2S,3S,4R)-4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylcarbamoyl)purin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate?

The canonical SMILES for [(2S,3S,4R)-4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylcarbamoyl)purin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate is CCNC(=O)[C@H]1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCN4CCCCC4)nc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2S,3S,4R)-4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylcarbamoyl)purin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate?

The InChIKey is BQPAJAJHULSIMD-PPBQKEQOSA-N. The full InChI is InChI=1S/C48H50N8O7/c1-2-49-44(57)39-38(62-47(59)34-22-12-5-13-23-34)40(63-48(60)35-24-14-6-15-25-35)46(61-39)56-31-52-37-41(51-30-36(32-18-8-3-9-19-32)33-20-10-4-11-21-33)53-42(54-43(37)56)45(58)50-26-29-55-27-16-7-17-28-55/h3-6,8-15,18-25,31,36,38-40,46H,2,7,16-17,26-30H2,1H3,(H,49,57)(H,50,58)(H,51,53,54)/t38-,39+,40-,46?/m1/s1.

What are the key properties of [(2S,3S,4R)-4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylcarbamoyl)purin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate?

[(2S,3S,4R)-4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylcarbamoyl)purin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate has a molecular weight of 850.98 g/mol, XLogP of 5.77, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R)-4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylcarbamoyl)purin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 142081109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).