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

C31H29F2N7O4 — CID 90663377

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

4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-(4-methylphenyl)-phenylmethyl]benzamide (PubChem CID 90663377) has the molecular formula C31H29F2N7O4 and a molecular weight of 601.61 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-methylphenyl)-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-methylphenyl)-phenylmethyl]benzamide
• PubChem CID: 90663377
• Molecular Formula: C31H29F2N7O4
• Molecular Weight: 601.61 g/mol
• Exact Mass: 601.22
• IUPAC Name: 4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-(4-methylphenyl)-phenylmethyl]benzamide
• SMILES: Cc1ccc(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/C31H29F2N7O4/c1-17-7-11-20(12-8-17)30(19-5-3-2-4-6-19,21-13-9-18(10-14-21)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)44-28/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: LOUGJMZUCAWDDL-AYLCJPRZSA-N
• XLogP: 3.11
• TPSA: 174.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.61
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-methylphenyl)-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-methylphenyl)-phenylmethyl]benzamide (CID 90663377) is 4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-phenylmethyl]benzamide is Cc1ccc(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-methylphenyl)-phenylmethyl]benzamide?

The InChIKey is LOUGJMZUCAWDDL-AYLCJPRZSA-N. The full InChI is InChI=1S/C31H29F2N7O4/c1-17-7-11-20(12-8-17)30(19-5-3-2-4-6-19,21-13-9-18(10-14-21)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)44-28/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-methylphenyl)-phenylmethyl]benzamide?

4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-(4-methylphenyl)-phenylmethyl]benzamide has a molecular weight of 601.61 g/mol, XLogP of 3.11, 8 rotatable bonds, 5 hydrogen bond donors, and 10 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-methylphenyl)-phenylmethyl]benzamide is sourced from PubChem (CID 90663377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).