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

C31H29F2N7O5 — CID 90663374

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

4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-(4-methoxyphenyl)-phenylmethyl]benzamide (PubChem CID 90663374) has the molecular formula C31H29F2N7O5 and a molecular weight of 617.61 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)-phenylmethyl]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)-phenylmethyl]benzamide
• PubChem CID: 90663374
• Molecular Formula: C31H29F2N7O5
• Molecular Weight: 617.61 g/mol
• Exact Mass: 617.22
• 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)-phenylmethyl]benzamide
• SMILES: COc1ccc(C(Nc2nc(N)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)(c2ccccc2)c2ccc(C(N)=O)cc2)cc1
• InChI: InChI=1S/C31H29F2N7O5/c1-44-21-13-11-20(12-14-21)30(18-5-3-2-4-6-18,19-9-7-17(8-10-19)25(34)43)39-26-23-27(38-29(35)37-26)40(16-36-23)28-31(32,33)24(42)22(15-41)45-28/h2-14,16,22,24,28,41-42H,15H2,1H3,(H2,34,43)(H3,35,37,38,39)/t22-,24-,28-,30?/m1/s1
• InChIKey: VYIYKVPGNNFWNO-AYLCJPRZSA-N
• XLogP: 2.81
• TPSA: 183.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.61
LogP ≤ 5	2.81
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)-phenylmethyl]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)-phenylmethyl]benzamide (CID 90663374) is 4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-(4-methoxyphenyl)-phenylmethyl]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)-phenylmethyl]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)-phenylmethyl]benzamide is COc1ccc(C(Nc2nc(N)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)(c2ccccc2)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)-phenylmethyl]benzamide?

The InChIKey is VYIYKVPGNNFWNO-AYLCJPRZSA-N. The full InChI is InChI=1S/C31H29F2N7O5/c1-44-21-13-11-20(12-14-21)30(18-5-3-2-4-6-18,19-9-7-17(8-10-19)25(34)43)39-26-23-27(38-29(35)37-26)40(16-36-23)28-31(32,33)24(42)22(15-41)45-28/h2-14,16,22,24,28,41-42H,15H2,1H3,(H2,34,43)(H3,35,37,38,39)/t22-,24-,28-,30?/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)-phenylmethyl]benzamide?

4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-(4-methoxyphenyl)-phenylmethyl]benzamide has a molecular weight of 617.61 g/mol, XLogP of 2.81, 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)-phenylmethyl]benzamide is sourced from PubChem (CID 90663374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).