[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate

C37H39N5O8 — CID 135473076

About [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate

[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate (PubChem CID 135473076) has the molecular formula C37H39N5O8 and a molecular weight of 681.75 g/mol. Its IUPAC name is [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
• PubChem CID: 135473076
• Molecular Formula: C37H39N5O8
• Molecular Weight: 681.75 g/mol
• Exact Mass: 681.28
• IUPAC Name: [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)CC2OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C37H39N5O8/c1-22(2)34(44)40-36-39-33-32(35(45)41-36)38-21-42(33)31-19-29(49-23(3)43)30(50-31)20-48-37(24-9-7-6-8-10-24,25-11-15-27(46-4)16-12-25)26-13-17-28(47-5)18-14-26/h6-18,21-22,29-31H,19-20H2,1-5H3,(H2,39,40,41,44,45)/t29?,30-,31-/m1/s1
• InChIKey: QULRBMKSQKJCOR-DGRDJXPTSA-N
• XLogP: 4.96
• TPSA: 155.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.75
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate?

The IUPAC name of [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate (CID 135473076) is [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate.

What is the SMILES notation for [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate?

The canonical SMILES for [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)CC2OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate?

The InChIKey is QULRBMKSQKJCOR-DGRDJXPTSA-N. The full InChI is InChI=1S/C37H39N5O8/c1-22(2)34(44)40-36-39-33-32(35(45)41-36)38-21-42(33)31-19-29(49-23(3)43)30(50-31)20-48-37(24-9-7-6-8-10-24,25-11-15-27(46-4)16-12-25)26-13-17-28(47-5)18-14-26/h6-18,21-22,29-31H,19-20H2,1-5H3,(H2,39,40,41,44,45)/t29?,30-,31-/m1/s1.

What are the key properties of [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate?

[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate has a molecular weight of 681.75 g/mol, XLogP of 4.96, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate is sourced from PubChem (CID 135473076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).