N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybenzamide

C36H32N6O6 — CID 44590523

About N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybenzamide

N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybenzamide (PubChem CID 44590523) has the molecular formula C36H32N6O6 and a molecular weight of 644.69 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybenzamide.

Molecular Properties

• Compound Name: N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybenzamide
• PubChem CID: 44590523
• Molecular Formula: C36H32N6O6
• Molecular Weight: 644.69 g/mol
• Exact Mass: 644.24
• IUPAC Name: N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybenzamide
• SMILES: O=C(NC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Oc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O)c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C36H32N6O6/c43-31-29(20-38-35(45)24-13-17-28(18-14-24)47-26-9-5-2-6-10-26)48-36(32(31)44)42-22-41-30-33(39-21-40-34(30)42)37-19-23-11-15-27(16-12-23)46-25-7-3-1-4-8-25/h1-18,21-22,29,31-32,36,43-44H,19-20H2,(H,38,45)(H,37,39,40)/t29-,31-,32-,36-/m1/s1
• InChIKey: CSFOCSWSZYCSTC-BEGXHNNXSA-N
• XLogP: 5.07
• TPSA: 152.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.69
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybenzamide?

The IUPAC name of N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybenzamide (CID 44590523) is N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybenzamide.

What is the SMILES notation for N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybenzamide?

The canonical SMILES for N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybenzamide is O=C(NC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Oc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O)c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybenzamide?

The InChIKey is CSFOCSWSZYCSTC-BEGXHNNXSA-N. The full InChI is InChI=1S/C36H32N6O6/c43-31-29(20-38-35(45)24-13-17-28(18-14-24)47-26-9-5-2-6-10-26)48-36(32(31)44)42-22-41-30-33(39-21-40-34(30)42)37-19-23-11-15-27(16-12-23)46-25-7-3-1-4-8-25/h1-18,21-22,29,31-32,36,43-44H,19-20H2,(H,38,45)(H,37,39,40)/t29-,31-,32-,36-/m1/s1.

What are the key properties of N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybenzamide?

N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybenzamide has a molecular weight of 644.69 g/mol, XLogP of 5.07, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-phenoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl]-4-phenoxybenzamide is sourced from PubChem (CID 44590523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).