2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-(4-methylphenyl)acetamide;2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide

C57H58N12O10 — CID 91118864

About 2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-(4-methylphenyl)acetamide;2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide

2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-(4-methylphenyl)acetamide;2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide (PubChem CID 91118864) has the molecular formula C57H58N12O10 and a molecular weight of 1071.16 g/mol. Its IUPAC name is 2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-(4-methylphenyl)acetamide;2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-(4-methylphenyl)acetamide;2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide
• PubChem CID: 91118864
• Molecular Formula: C57H58N12O10
• Molecular Weight: 1071.16 g/mol
• Exact Mass: 1070.44
• IUPAC Name: 2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-(4-methylphenyl)acetamide;2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide
• SMILES: Cc1ccc(Cc2ccc(NC(=O)Cc3ccc(Nc4ncnc5c4ncn5C4OC(CO)C(O)C4O)cc3)cc2)cc1.Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3OC(CO)C(O)C3O)cc2)cc1
• InChI: InChI=1S/C32H32N6O5.C25H26N6O5/c1-19-2-4-20(5-3-19)14-21-6-10-23(11-7-21)36-26(40)15-22-8-12-24(13-9-22)37-30-27-31(34-17-33-30)38(18-35-27)32-29(42)28(41)25(16-39)43-32;1-14-2-6-16(7-3-14)29-19(33)10-15-4-8-17(9-5-15)30-23-20-24(27-12-26-23)31(13-28-20)25-22(35)21(34)18(11-32)36-25/h2-13,17-18,25,28-29,32,39,41-42H,14-16H2,1H3,(H,36,40)(H,33,34,37);2-9,12-13,18,21-22,25,32,34-35H,10-11H2,1H3,(H,29,33)(H,26,27,30)
• InChIKey: NNRWAJBHXARLDR-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 309.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.16
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-(4-methylphenyl)acetamide;2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide?

The IUPAC name of 2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-(4-methylphenyl)acetamide;2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide (CID 91118864) is 2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-(4-methylphenyl)acetamide;2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide.

What is the SMILES notation for 2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-(4-methylphenyl)acetamide;2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide?

The canonical SMILES for 2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-(4-methylphenyl)acetamide;2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide is Cc1ccc(Cc2ccc(NC(=O)Cc3ccc(Nc4ncnc5c4ncn5C4OC(CO)C(O)C4O)cc3)cc2)cc1.Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3OC(CO)C(O)C3O)cc2)cc1.

What is the InChIKey of 2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-(4-methylphenyl)acetamide;2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide?

The InChIKey is NNRWAJBHXARLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O5.C25H26N6O5/c1-19-2-4-20(5-3-19)14-21-6-10-23(11-7-21)36-26(40)15-22-8-12-24(13-9-22)37-30-27-31(34-17-33-30)38(18-35-27)32-29(42)28(41)25(16-39)43-32;1-14-2-6-16(7-3-14)29-19(33)10-15-4-8-17(9-5-15)30-23-20-24(27-12-26-23)31(13-28-20)25-22(35)21(34)18(11-32)36-25/h2-13,17-18,25,28-29,32,39,41-42H,14-16H2,1H3,(H,36,40)(H,33,34,37);2-9,12-13,18,21-22,25,32,34-35H,10-11H2,1H3,(H,29,33)(H,26,27,30).

What are the key properties of 2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-(4-methylphenyl)acetamide;2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide?

2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-(4-methylphenyl)acetamide;2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide has a molecular weight of 1071.16 g/mol, XLogP of 4.93, 16 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-(4-methylphenyl)acetamide;2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide is sourced from PubChem (CID 91118864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).