[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methyl 2-phenoxyacetate

C39H37N5O7 — CID 84819285

About [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methyl 2-phenoxyacetate

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methyl 2-phenoxyacetate (PubChem CID 84819285) has the molecular formula C39H37N5O7 and a molecular weight of 687.75 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methyl 2-phenoxyacetate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methyl 2-phenoxyacetate
• PubChem CID: 84819285
• Molecular Formula: C39H37N5O7
• Molecular Weight: 687.75 g/mol
• Exact Mass: 687.27
• IUPAC Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methyl 2-phenoxyacetate
• SMILES: COc1ccc(C(O[C@H]2C[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COC(=O)COc2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C39H37N5O7/c1-46-29-17-13-27(14-18-29)39(26-9-5-3-6-10-26,28-15-19-30(47-2)20-16-28)51-32-21-34(44-25-43-36-37(40)41-24-42-38(36)44)50-33(32)22-49-35(45)23-48-31-11-7-4-8-12-31/h3-20,24-25,32-34H,21-23H2,1-2H3,(H2,40,41,42)/t32-,33+,34+/m0/s1
• InChIKey: NLUGRLLZQAIJEH-LBFZIJHGSA-N
• XLogP: 5.71
• TPSA: 142.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.75
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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)-5-(6-aminopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methyl 2-phenoxyacetate?

The IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methyl 2-phenoxyacetate (CID 84819285) is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methyl 2-phenoxyacetate.

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

The canonical SMILES for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methyl 2-phenoxyacetate is COc1ccc(C(O[C@H]2C[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COC(=O)COc2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1.

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

The InChIKey is NLUGRLLZQAIJEH-LBFZIJHGSA-N. The full InChI is InChI=1S/C39H37N5O7/c1-46-29-17-13-27(14-18-29)39(26-9-5-3-6-10-26,28-15-19-30(47-2)20-16-28)51-32-21-34(44-25-43-36-37(40)41-24-42-38(36)44)50-33(32)22-49-35(45)23-48-31-11-7-4-8-12-31/h3-20,24-25,32-34H,21-23H2,1-2H3,(H2,40,41,42)/t32-,33+,34+/m0/s1.

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

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methyl 2-phenoxyacetate has a molecular weight of 687.75 g/mol, XLogP of 5.71, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methyl 2-phenoxyacetate is sourced from PubChem (CID 84819285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).