4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]-N-propan-2-ylbenzamide

C35H37F2N7O6 — CID 10327293

About 4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]-N-propan-2-ylbenzamide

4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]-N-propan-2-ylbenzamide (PubChem CID 10327293) has the molecular formula C35H37F2N7O6 and a molecular weight of 689.72 g/mol. Its IUPAC name is 4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]-N-propan-2-ylbenzamide
• PubChem CID: 10327293
• Molecular Formula: C35H37F2N7O6
• Molecular Weight: 689.72 g/mol
• Exact Mass: 689.28
• IUPAC Name: 4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]-N-propan-2-ylbenzamide
• SMILES: COc1ccc(C(Nc2nc(N)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)(c2ccc(OC)cc2)c2ccc(C(=O)NC(C)C)cc2)cc1
• InChI: InChI=1S/C35H37F2N7O6/c1-19(2)40-31(47)20-5-7-21(8-6-20)34(22-9-13-24(48-3)14-10-22,23-11-15-25(49-4)16-12-23)43-29-27-30(42-33(38)41-29)44(18-39-27)32-35(36,37)28(46)26(17-45)50-32/h5-16,18-19,26,28,32,45-46H,17H2,1-4H3,(H,40,47)(H3,38,41,42,43)/t26-,28-,32-/m1/s1
• InChIKey: BESCGXBXLVLGIS-UTRRVQLRSA-N
• XLogP: 3.85
• TPSA: 178.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.72
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	5
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 4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]-N-propan-2-ylbenzamide?

The IUPAC name of 4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]-N-propan-2-ylbenzamide (CID 10327293) is 4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]-N-propan-2-ylbenzamide?

The canonical SMILES for 4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]-N-propan-2-ylbenzamide is COc1ccc(C(Nc2nc(N)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)(c2ccc(OC)cc2)c2ccc(C(=O)NC(C)C)cc2)cc1.

What is the InChIKey of 4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]-N-propan-2-ylbenzamide?

The InChIKey is BESCGXBXLVLGIS-UTRRVQLRSA-N. The full InChI is InChI=1S/C35H37F2N7O6/c1-19(2)40-31(47)20-5-7-21(8-6-20)34(22-9-13-24(48-3)14-10-22,23-11-15-25(49-4)16-12-23)43-29-27-30(42-33(38)41-29)44(18-39-27)32-35(36,37)28(46)26(17-45)50-32/h5-16,18-19,26,28,32,45-46H,17H2,1-4H3,(H,40,47)(H3,38,41,42,43)/t26-,28-,32-/m1/s1.

What are the key properties of 4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]-N-propan-2-ylbenzamide?

4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]-N-propan-2-ylbenzamide has a molecular weight of 689.72 g/mol, XLogP of 3.85, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 10327293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).