9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-[(3-phenylphenyl)methylamino]-1H-purin-6-one

C44H41N5O6 — CID 135490547

About 9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-[(3-phenylphenyl)methylamino]-1H-purin-6-one

9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-[(3-phenylphenyl)methylamino]-1H-purin-6-one (PubChem CID 135490547) has the molecular formula C44H41N5O6 and a molecular weight of 735.84 g/mol. Its IUPAC name is 9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-[(3-phenylphenyl)methylamino]-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-[(3-phenylphenyl)methylamino]-1H-purin-6-one
• PubChem CID: 135490547
• Molecular Formula: C44H41N5O6
• Molecular Weight: 735.84 g/mol
• Exact Mass: 735.31
• IUPAC Name: 9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-[(3-phenylphenyl)methylamino]-1H-purin-6-one
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NCc5cccc(-c6ccccc6)c5)nc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C44H41N5O6/c1-52-35-20-16-33(17-21-35)44(32-14-7-4-8-15-32,34-18-22-36(53-2)23-19-34)54-27-38-37(50)25-39(55-38)49-28-46-40-41(49)47-43(48-42(40)51)45-26-29-10-9-13-31(24-29)30-11-5-3-6-12-30/h3-24,28,37-39,50H,25-27H2,1-2H3,(H2,45,47,48,51)/t37-,38+,39+/m0/s1
• InChIKey: UZQKGDMIQAVDOG-LCKTVPPXSA-N
• XLogP: 7.07
• TPSA: 132.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.84
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-[(3-phenylphenyl)methylamino]-1H-purin-6-one?

The IUPAC name of 9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-[(3-phenylphenyl)methylamino]-1H-purin-6-one (CID 135490547) is 9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-[(3-phenylphenyl)methylamino]-1H-purin-6-one.

What is the SMILES notation for 9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-[(3-phenylphenyl)methylamino]-1H-purin-6-one?

The canonical SMILES for 9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-[(3-phenylphenyl)methylamino]-1H-purin-6-one is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NCc5cccc(-c6ccccc6)c5)nc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-[(3-phenylphenyl)methylamino]-1H-purin-6-one?

The InChIKey is UZQKGDMIQAVDOG-LCKTVPPXSA-N. The full InChI is InChI=1S/C44H41N5O6/c1-52-35-20-16-33(17-21-35)44(32-14-7-4-8-15-32,34-18-22-36(53-2)23-19-34)54-27-38-37(50)25-39(55-38)49-28-46-40-41(49)47-43(48-42(40)51)45-26-29-10-9-13-31(24-29)30-11-5-3-6-12-30/h3-24,28,37-39,50H,25-27H2,1-2H3,(H2,45,47,48,51)/t37-,38+,39+/m0/s1.

What are the key properties of 9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-[(3-phenylphenyl)methylamino]-1H-purin-6-one?

9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-[(3-phenylphenyl)methylamino]-1H-purin-6-one has a molecular weight of 735.84 g/mol, XLogP of 7.07, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-[(3-phenylphenyl)methylamino]-1H-purin-6-one is sourced from PubChem (CID 135490547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).