4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzamide

C32H31F2N7O5 — CID 90663373

About 4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzamide

4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzamide (PubChem CID 90663373) has the molecular formula C32H31F2N7O5 and a molecular weight of 631.64 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]-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzamide.

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]-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzamide
• PubChem CID: 90663373
• Molecular Formula: C32H31F2N7O5
• Molecular Weight: 631.64 g/mol
• Exact Mass: 631.24
• IUPAC Name: 4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzamide
• SMILES: COc1ccc(C(Nc2nc(N)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)(c2ccc(C)cc2)c2ccc(C(N)=O)cc2)cc1
• InChI: InChI=1S/C32H31F2N7O5/c1-17-3-7-19(8-4-17)31(21-11-13-22(45-2)14-12-21,20-9-5-18(6-10-20)26(35)44)40-27-24-28(39-30(36)38-27)41(16-37-24)29-32(33,34)25(43)23(15-42)46-29/h3-14,16,23,25,29,42-43H,15H2,1-2H3,(H2,35,44)(H3,36,38,39,40)/t23-,25-,29-,31?/m1/s1
• InChIKey: XSPSKFLEVKUBMD-UAILNMBNSA-N
• XLogP: 3.11
• TPSA: 183.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.64
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	5
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 4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzamide?

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]-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzamide (CID 90663373) is 4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzamide.

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]-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzamide?

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]-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzamide is COc1ccc(C(Nc2nc(N)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)(c2ccc(C)cc2)c2ccc(C(N)=O)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]-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzamide?

The InChIKey is XSPSKFLEVKUBMD-UAILNMBNSA-N. The full InChI is InChI=1S/C32H31F2N7O5/c1-17-3-7-19(8-4-17)31(21-11-13-22(45-2)14-12-21,20-9-5-18(6-10-20)26(35)44)40-27-24-28(39-30(36)38-27)41(16-37-24)29-32(33,34)25(43)23(15-42)46-29/h3-14,16,23,25,29,42-43H,15H2,1-2H3,(H2,35,44)(H3,36,38,39,40)/t23-,25-,29-,31?/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]-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzamide?

4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzamide has a molecular weight of 631.64 g/mol, XLogP of 3.11, 9 rotatable bonds, 5 hydrogen bond donors, and 11 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]-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 90663373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).