(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[4-(hydroxymethyl)phenyl]purin-9-yl]oxolan-3-ol

C38H36N4O6 — CID 126564045

About (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[4-(hydroxymethyl)phenyl]purin-9-yl]oxolan-3-ol

(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[4-(hydroxymethyl)phenyl]purin-9-yl]oxolan-3-ol (PubChem CID 126564045) has the molecular formula C38H36N4O6 and a molecular weight of 644.73 g/mol. Its IUPAC name is (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[4-(hydroxymethyl)phenyl]purin-9-yl]oxolan-3-ol.

Molecular Properties

• Compound Name: (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[4-(hydroxymethyl)phenyl]purin-9-yl]oxolan-3-ol
• PubChem CID: 126564045
• Molecular Formula: C38H36N4O6
• Molecular Weight: 644.73 g/mol
• Exact Mass: 644.26
• IUPAC Name: (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[4-(hydroxymethyl)phenyl]purin-9-yl]oxolan-3-ol
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(-c5ccc(CO)cc5)ncnc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C38H36N4O6/c1-45-30-16-12-28(13-17-30)38(27-6-4-3-5-7-27,29-14-18-31(46-2)19-15-29)47-22-33-32(44)20-34(48-33)42-24-41-36-35(39-23-40-37(36)42)26-10-8-25(21-43)9-11-26/h3-19,23-24,32-34,43-44H,20-22H2,1-2H3/t32-,33+,34+/m0/s1
• InChIKey: TWUPWQIEBCPGLU-LBFZIJHGSA-N
• XLogP: 5.66
• TPSA: 120.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.73
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
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 (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[4-(hydroxymethyl)phenyl]purin-9-yl]oxolan-3-ol?

The IUPAC name of (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[4-(hydroxymethyl)phenyl]purin-9-yl]oxolan-3-ol (CID 126564045) is (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[4-(hydroxymethyl)phenyl]purin-9-yl]oxolan-3-ol.

What is the SMILES notation for (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[4-(hydroxymethyl)phenyl]purin-9-yl]oxolan-3-ol?

The canonical SMILES for (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[4-(hydroxymethyl)phenyl]purin-9-yl]oxolan-3-ol is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(-c5ccc(CO)cc5)ncnc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[4-(hydroxymethyl)phenyl]purin-9-yl]oxolan-3-ol?

The InChIKey is TWUPWQIEBCPGLU-LBFZIJHGSA-N. The full InChI is InChI=1S/C38H36N4O6/c1-45-30-16-12-28(13-17-30)38(27-6-4-3-5-7-27,29-14-18-31(46-2)19-15-29)47-22-33-32(44)20-34(48-33)42-24-41-36-35(39-23-40-37(36)42)26-10-8-25(21-43)9-11-26/h3-19,23-24,32-34,43-44H,20-22H2,1-2H3/t32-,33+,34+/m0/s1.

What are the key properties of (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[4-(hydroxymethyl)phenyl]purin-9-yl]oxolan-3-ol?

(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[4-(hydroxymethyl)phenyl]purin-9-yl]oxolan-3-ol has a molecular weight of 644.73 g/mol, XLogP of 5.66, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[4-(hydroxymethyl)phenyl]purin-9-yl]oxolan-3-ol is sourced from PubChem (CID 126564045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).