3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;bis(3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol);[3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenyl]methyl formate

C94H94N20O9 — CID 123208444

About 3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;bis(3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol);[3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenyl]methyl formate

3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;bis(3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol);[3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenyl]methyl formate (PubChem CID 123208444) has the molecular formula C94H94N20O9 and a molecular weight of 1647.92 g/mol. Its IUPAC name is 3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;bis(3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol);[3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenyl]methyl formate.

Molecular Properties

• Compound Name: 3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;bis(3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol);[3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenyl]methyl formate
• PubChem CID: 123208444
• Molecular Formula: C94H94N20O9
• Molecular Weight: 1647.92 g/mol
• Exact Mass: 1646.75
• IUPAC Name: 3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;bis(3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol);[3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenyl]methyl formate
• SMILES: Cc1ccc(Cn2cnc3c(-c4cccc(COC=O)c4)nc(N4CCOCC4)nc32)cc1.Cc1ccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)cc1.Cc1ccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)cc1.Cc1cccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)c1
• InChI: InChI=1S/C25H25N5O3.3C23H23N5O2/c1-18-5-7-19(8-6-18)14-30-16-26-23-22(21-4-2-3-20(13-21)15-33-17-31)27-25(28-24(23)30)29-9-11-32-12-10-29;1-16-4-2-5-17(12-16)14-28-15-24-21-20(18-6-3-7-19(29)13-18)25-23(26-22(21)28)27-8-10-30-11-9-27;2*1-16-5-7-17(8-6-16)14-28-15-24-21-20(18-3-2-4-19(29)13-18)25-23(26-22(21)28)27-9-11-30-12-10-27/h2-8,13,16-17H,9-12,14-15H2,1H3;2-7,12-13,15,29H,8-11,14H2,1H3;2*2-8,13,15,29H,9-12,14H2,1H3
• InChIKey: JZRLFEUTOGZXQS-UHFFFAOYSA-N
• XLogP: 13.54
• TPSA: 311.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 19
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1647.92
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;bis(3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol);[3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenyl]methyl formate?

The IUPAC name of 3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;bis(3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol);[3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenyl]methyl formate (CID 123208444) is 3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;bis(3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol);[3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenyl]methyl formate.

What is the SMILES notation for 3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;bis(3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol);[3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenyl]methyl formate?

The canonical SMILES for 3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;bis(3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol);[3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenyl]methyl formate is Cc1ccc(Cn2cnc3c(-c4cccc(COC=O)c4)nc(N4CCOCC4)nc32)cc1.Cc1ccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)cc1.Cc1ccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)cc1.Cc1cccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)c1.

What is the InChIKey of 3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;bis(3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol);[3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenyl]methyl formate?

The InChIKey is JZRLFEUTOGZXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3.3C23H23N5O2/c1-18-5-7-19(8-6-18)14-30-16-26-23-22(21-4-2-3-20(13-21)15-33-17-31)27-25(28-24(23)30)29-9-11-32-12-10-29;1-16-4-2-5-17(12-16)14-28-15-24-21-20(18-6-3-7-19(29)13-18)25-23(26-22(21)28)27-8-10-30-11-9-27;2*1-16-5-7-17(8-6-16)14-28-15-24-21-20(18-3-2-4-19(29)13-18)25-23(26-22(21)28)27-9-11-30-12-10-27/h2-8,13,16-17H,9-12,14-15H2,1H3;2-7,12-13,15,29H,8-11,14H2,1H3;2*2-8,13,15,29H,9-12,14H2,1H3.

What are the key properties of 3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;bis(3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol);[3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenyl]methyl formate?

3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;bis(3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol);[3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenyl]methyl formate has a molecular weight of 1647.92 g/mol, XLogP of 13.54, 19 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[(3-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;bis(3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol);[3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenyl]methyl formate is sourced from PubChem (CID 123208444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).