5-[6-(2,2-diphenylethylamino)-2-[[(4-phenylphenyl)sulfonylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C39H39N7O6S — CID 18427380

About 5-[6-(2,2-diphenylethylamino)-2-[[(4-phenylphenyl)sulfonylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

5-[6-(2,2-diphenylethylamino)-2-[[(4-phenylphenyl)sulfonylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 18427380) has the molecular formula C39H39N7O6S and a molecular weight of 733.85 g/mol. Its IUPAC name is 5-[6-(2,2-diphenylethylamino)-2-[[(4-phenylphenyl)sulfonylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

• Compound Name: 5-[6-(2,2-diphenylethylamino)-2-[[(4-phenylphenyl)sulfonylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• PubChem CID: 18427380
• Molecular Formula: C39H39N7O6S
• Molecular Weight: 733.85 g/mol
• Exact Mass: 733.27
• IUPAC Name: 5-[6-(2,2-diphenylethylamino)-2-[[(4-phenylphenyl)sulfonylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• SMILES: CCNC(=O)C1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNS(=O)(=O)c4ccc(-c5ccccc5)cc4)nc32)C(O)C1O
• InChI: InChI=1S/C39H39N7O6S/c1-2-40-38(49)35-33(47)34(48)39(52-35)46-24-42-32-36(41-22-30(27-14-8-4-9-15-27)28-16-10-5-11-17-28)44-31(45-37(32)46)23-43-53(50,51)29-20-18-26(19-21-29)25-12-6-3-7-13-25/h3-21,24,30,33-35,39,43,47-48H,2,22-23H2,1H3,(H,40,49)(H,41,44,45)
• InChIKey: JTDWPXRCKCPPRX-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 180.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.85
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[6-(2,2-diphenylethylamino)-2-[[(4-phenylphenyl)sulfonylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The IUPAC name of 5-[6-(2,2-diphenylethylamino)-2-[[(4-phenylphenyl)sulfonylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 18427380) is 5-[6-(2,2-diphenylethylamino)-2-[[(4-phenylphenyl)sulfonylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

What is the SMILES notation for 5-[6-(2,2-diphenylethylamino)-2-[[(4-phenylphenyl)sulfonylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The canonical SMILES for 5-[6-(2,2-diphenylethylamino)-2-[[(4-phenylphenyl)sulfonylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)C1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNS(=O)(=O)c4ccc(-c5ccccc5)cc4)nc32)C(O)C1O.

What is the InChIKey of 5-[6-(2,2-diphenylethylamino)-2-[[(4-phenylphenyl)sulfonylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The InChIKey is JTDWPXRCKCPPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N7O6S/c1-2-40-38(49)35-33(47)34(48)39(52-35)46-24-42-32-36(41-22-30(27-14-8-4-9-15-27)28-16-10-5-11-17-28)44-31(45-37(32)46)23-43-53(50,51)29-20-18-26(19-21-29)25-12-6-3-7-13-25/h3-21,24,30,33-35,39,43,47-48H,2,22-23H2,1H3,(H,40,49)(H,41,44,45).

What are the key properties of 5-[6-(2,2-diphenylethylamino)-2-[[(4-phenylphenyl)sulfonylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

5-[6-(2,2-diphenylethylamino)-2-[[(4-phenylphenyl)sulfonylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 733.85 g/mol, XLogP of 3.97, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(2,2-diphenylethylamino)-2-[[(4-phenylphenyl)sulfonylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 18427380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).