(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,3,7,8-tetrahydropurin-9-yl)oxolan-3-ol

C31H34N4O5 — CID 169087815

About (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,3,7,8-tetrahydropurin-9-yl)oxolan-3-ol

(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,3,7,8-tetrahydropurin-9-yl)oxolan-3-ol (PubChem CID 169087815) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,3,7,8-tetrahydropurin-9-yl)oxolan-3-ol.

Molecular Properties

• Compound Name: (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,3,7,8-tetrahydropurin-9-yl)oxolan-3-ol
• PubChem CID: 169087815
• Molecular Formula: C31H34N4O5
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.25
• IUPAC Name: (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,3,7,8-tetrahydropurin-9-yl)oxolan-3-ol
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](N3CNC4=C3NCN=C4)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C31H34N4O5/c1-37-24-12-8-22(9-13-24)31(21-6-4-3-5-7-21,23-10-14-25(38-2)15-11-23)39-18-28-27(36)16-29(40-28)35-20-34-26-17-32-19-33-30(26)35/h3-15,17,27-29,33-34,36H,16,18-20H2,1-2H3/t27-,28+,29+/m0/s1
• InChIKey: VQDYWNQCSAQAIZ-ZGIBFIJWSA-N
• XLogP: 3.15
• TPSA: 96.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,3,7,8-tetrahydropurin-9-yl)oxolan-3-ol?

The IUPAC name of (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,3,7,8-tetrahydropurin-9-yl)oxolan-3-ol (CID 169087815) is (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,3,7,8-tetrahydropurin-9-yl)oxolan-3-ol.

What is the SMILES notation for (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,3,7,8-tetrahydropurin-9-yl)oxolan-3-ol?

The canonical SMILES for (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,3,7,8-tetrahydropurin-9-yl)oxolan-3-ol is COc1ccc(C(OC[C@H]2O[C@@H](N3CNC4=C3NCN=C4)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,3,7,8-tetrahydropurin-9-yl)oxolan-3-ol?

The InChIKey is VQDYWNQCSAQAIZ-ZGIBFIJWSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-37-24-12-8-22(9-13-24)31(21-6-4-3-5-7-21,23-10-14-25(38-2)15-11-23)39-18-28-27(36)16-29(40-28)35-20-34-26-17-32-19-33-30(26)35/h3-15,17,27-29,33-34,36H,16,18-20H2,1-2H3/t27-,28+,29+/m0/s1.

What are the key properties of (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,3,7,8-tetrahydropurin-9-yl)oxolan-3-ol?

(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,3,7,8-tetrahydropurin-9-yl)oxolan-3-ol has a molecular weight of 542.64 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,3,7,8-tetrahydropurin-9-yl)oxolan-3-ol is sourced from PubChem (CID 169087815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).