2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[[4-(2-cyanophenyl)phenyl]methyl]propanedioic acid

C27H24ClFN6O7 — CID 166843765

About 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[[4-(2-cyanophenyl)phenyl]methyl]propanedioic acid

2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[[4-(2-cyanophenyl)phenyl]methyl]propanedioic acid (PubChem CID 166843765) has the molecular formula C27H24ClFN6O7 and a molecular weight of 598.98 g/mol. Its IUPAC name is 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[[4-(2-cyanophenyl)phenyl]methyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[[4-(2-cyanophenyl)phenyl]methyl]propanedioic acid
• PubChem CID: 166843765
• Molecular Formula: C27H24ClFN6O7
• Molecular Weight: 598.98 g/mol
• Exact Mass: 598.14
• IUPAC Name: 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[[4-(2-cyanophenyl)phenyl]methyl]propanedioic acid
• SMILES: CO[C@H](COC(Cc1ccc(-c2ccccc2C#N)cc1)(C(=O)O)C(=O)O)[C@@H](O)[C@H](F)n1cnc2c(N)nc(Cl)nc21
• InChI: InChI=1S/C27H24ClFN6O7/c1-41-18(20(36)21(29)35-13-32-19-22(31)33-26(28)34-23(19)35)12-42-27(24(37)38,25(39)40)10-14-6-8-15(9-7-14)17-5-3-2-4-16(17)11-30/h2-9,13,18,20-21,36H,10,12H2,1H3,(H,37,38)(H,39,40)(H2,31,33,34)/t18-,20-,21-/m1/s1
• InChIKey: HTHQKABYAHUURY-HMXCVIKNSA-N
• XLogP: 2.61
• TPSA: 206.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.98
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[[4-(2-cyanophenyl)phenyl]methyl]propanedioic acid?

The IUPAC name of 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[[4-(2-cyanophenyl)phenyl]methyl]propanedioic acid (CID 166843765) is 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[[4-(2-cyanophenyl)phenyl]methyl]propanedioic acid.

What is the SMILES notation for 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[[4-(2-cyanophenyl)phenyl]methyl]propanedioic acid?

The canonical SMILES for 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[[4-(2-cyanophenyl)phenyl]methyl]propanedioic acid is CO[C@H](COC(Cc1ccc(-c2ccccc2C#N)cc1)(C(=O)O)C(=O)O)[C@@H](O)[C@H](F)n1cnc2c(N)nc(Cl)nc21.

What is the InChIKey of 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[[4-(2-cyanophenyl)phenyl]methyl]propanedioic acid?

The InChIKey is HTHQKABYAHUURY-HMXCVIKNSA-N. The full InChI is InChI=1S/C27H24ClFN6O7/c1-41-18(20(36)21(29)35-13-32-19-22(31)33-26(28)34-23(19)35)12-42-27(24(37)38,25(39)40)10-14-6-8-15(9-7-14)17-5-3-2-4-16(17)11-30/h2-9,13,18,20-21,36H,10,12H2,1H3,(H,37,38)(H,39,40)(H2,31,33,34)/t18-,20-,21-/m1/s1.

What are the key properties of 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[[4-(2-cyanophenyl)phenyl]methyl]propanedioic acid?

2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[[4-(2-cyanophenyl)phenyl]methyl]propanedioic acid has a molecular weight of 598.98 g/mol, XLogP of 2.61, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[[4-(2-cyanophenyl)phenyl]methyl]propanedioic acid is sourced from PubChem (CID 166843765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).