9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-[(2-hydroxy-3-methylbutan-2-yl)amino]-1H-purin-6-one

C36H41N5O6 — CID 136502530

About 9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-[(2-hydroxy-3-methylbutan-2-yl)amino]-1H-purin-6-one

9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-[(2-hydroxy-3-methylbutan-2-yl)amino]-1H-purin-6-one (PubChem CID 136502530) has the molecular formula C36H41N5O6 and a molecular weight of 639.75 g/mol. Its IUPAC name is 9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-[(2-hydroxy-3-methylbutan-2-yl)amino]-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-[(2-hydroxy-3-methylbutan-2-yl)amino]-1H-purin-6-one
• PubChem CID: 136502530
• Molecular Formula: C36H41N5O6
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.31
• IUPAC Name: 9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-[(2-hydroxy-3-methylbutan-2-yl)amino]-1H-purin-6-one
• SMILES: COc1ccc(C(OCC2CCC(n3cnc4c(=O)[nH]c(NC(C)(O)C(C)C)nc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C36H41N5O6/c1-23(2)35(3,43)40-34-38-32-31(33(42)39-34)37-22-41(32)30-20-19-29(47-30)21-46-36(24-9-7-6-8-10-24,25-11-15-27(44-4)16-12-25)26-13-17-28(45-5)18-14-26/h6-18,22-23,29-30,43H,19-21H2,1-5H3,(H2,38,39,40,42)
• InChIKey: QNVBYXYWWQOYPY-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 132.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-[(2-hydroxy-3-methylbutan-2-yl)amino]-1H-purin-6-one?

The IUPAC name of 9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-[(2-hydroxy-3-methylbutan-2-yl)amino]-1H-purin-6-one (CID 136502530) is 9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-[(2-hydroxy-3-methylbutan-2-yl)amino]-1H-purin-6-one.

What is the SMILES notation for 9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-[(2-hydroxy-3-methylbutan-2-yl)amino]-1H-purin-6-one?

The canonical SMILES for 9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-[(2-hydroxy-3-methylbutan-2-yl)amino]-1H-purin-6-one is COc1ccc(C(OCC2CCC(n3cnc4c(=O)[nH]c(NC(C)(O)C(C)C)nc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-[(2-hydroxy-3-methylbutan-2-yl)amino]-1H-purin-6-one?

The InChIKey is QNVBYXYWWQOYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O6/c1-23(2)35(3,43)40-34-38-32-31(33(42)39-34)37-22-41(32)30-20-19-29(47-30)21-46-36(24-9-7-6-8-10-24,25-11-15-27(44-4)16-12-25)26-13-17-28(45-5)18-14-26/h6-18,22-23,29-30,43H,19-21H2,1-5H3,(H2,38,39,40,42).

What are the key properties of 9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-[(2-hydroxy-3-methylbutan-2-yl)amino]-1H-purin-6-one?

9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-[(2-hydroxy-3-methylbutan-2-yl)amino]-1H-purin-6-one has a molecular weight of 639.75 g/mol, XLogP of 5.60, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-[(2-hydroxy-3-methylbutan-2-yl)amino]-1H-purin-6-one is sourced from PubChem (CID 136502530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).