[2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl] N-benzylcarbamate

C39H38N6O7 — CID 139631709

About [2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl] N-benzylcarbamate

[2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl] N-benzylcarbamate (PubChem CID 139631709) has the molecular formula C39H38N6O7 and a molecular weight of 702.77 g/mol. Its IUPAC name is [2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl] N-benzylcarbamate.

Molecular Properties

• Compound Name: [2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl] N-benzylcarbamate
• PubChem CID: 139631709
• Molecular Formula: C39H38N6O7
• Molecular Weight: 702.77 g/mol
• Exact Mass: 702.28
• IUPAC Name: [2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl] N-benzylcarbamate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(OC(=O)NCc5ccccc5)nc(N)nc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C39H38N6O7/c1-48-29-17-13-27(14-18-29)39(26-11-7-4-8-12-26,28-15-19-30(49-2)20-16-28)50-23-32-31(46)21-33(51-32)45-24-42-34-35(45)43-37(40)44-36(34)52-38(47)41-22-25-9-5-3-6-10-25/h3-20,24,31-33,46H,21-23H2,1-2H3,(H,41,47)(H2,40,43,44)/t31-,32+,33+/m0/s1
• InChIKey: IERSPPOKFDNMCN-WIHCDAFUSA-N
• XLogP: 5.37
• TPSA: 165.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.77
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
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 [2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl] N-benzylcarbamate?

The IUPAC name of [2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl] N-benzylcarbamate (CID 139631709) is [2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl] N-benzylcarbamate.

What is the SMILES notation for [2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl] N-benzylcarbamate?

The canonical SMILES for [2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl] N-benzylcarbamate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(OC(=O)NCc5ccccc5)nc(N)nc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl] N-benzylcarbamate?

The InChIKey is IERSPPOKFDNMCN-WIHCDAFUSA-N. The full InChI is InChI=1S/C39H38N6O7/c1-48-29-17-13-27(14-18-29)39(26-11-7-4-8-12-26,28-15-19-30(49-2)20-16-28)50-23-32-31(46)21-33(51-32)45-24-42-34-35(45)43-37(40)44-36(34)52-38(47)41-22-25-9-5-3-6-10-25/h3-20,24,31-33,46H,21-23H2,1-2H3,(H,41,47)(H2,40,43,44)/t31-,32+,33+/m0/s1.

What are the key properties of [2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl] N-benzylcarbamate?

[2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl] N-benzylcarbamate has a molecular weight of 702.77 g/mol, XLogP of 5.37, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl] N-benzylcarbamate is sourced from PubChem (CID 139631709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).