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

C22H23ClFN5O9 — CID 166843671

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

2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[[4-(carboxymethyl)phenyl]methyl]propanedioic acid (PubChem CID 166843671) has the molecular formula C22H23ClFN5O9 and a molecular weight of 555.90 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-(carboxymethyl)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-(carboxymethyl)phenyl]methyl]propanedioic acid
• PubChem CID: 166843671
• Molecular Formula: C22H23ClFN5O9
• Molecular Weight: 555.90 g/mol
• Exact Mass: 555.12
• IUPAC Name: 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[[4-(carboxymethyl)phenyl]methyl]propanedioic acid
• SMILES: CO[C@H](COC(Cc1ccc(CC(=O)O)cc1)(C(=O)O)C(=O)O)[C@@H](O)[C@H](F)n1cnc2c(N)nc(Cl)nc21
• InChI: InChI=1S/C22H23ClFN5O9/c1-37-12(15(32)16(24)29-9-26-14-17(25)27-21(23)28-18(14)29)8-38-22(19(33)34,20(35)36)7-11-4-2-10(3-5-11)6-13(30)31/h2-5,9,12,15-16,32H,6-8H2,1H3,(H,30,31)(H,33,34)(H,35,36)(H2,25,27,28)/t12-,15-,16-/m1/s1
• InChIKey: NUZZQHSFGHUTAZ-DAXOMENPSA-N
• XLogP: 0.70
• TPSA: 220.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.90
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	5
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-(carboxymethyl)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-(carboxymethyl)phenyl]methyl]propanedioic acid (CID 166843671) is 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[[4-(carboxymethyl)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-(carboxymethyl)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-(carboxymethyl)phenyl]methyl]propanedioic acid is CO[C@H](COC(Cc1ccc(CC(=O)O)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-(carboxymethyl)phenyl]methyl]propanedioic acid?

The InChIKey is NUZZQHSFGHUTAZ-DAXOMENPSA-N. The full InChI is InChI=1S/C22H23ClFN5O9/c1-37-12(15(32)16(24)29-9-26-14-17(25)27-21(23)28-18(14)29)8-38-22(19(33)34,20(35)36)7-11-4-2-10(3-5-11)6-13(30)31/h2-5,9,12,15-16,32H,6-8H2,1H3,(H,30,31)(H,33,34)(H,35,36)(H2,25,27,28)/t12-,15-,16-/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-(carboxymethyl)phenyl]methyl]propanedioic acid?

2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[[4-(carboxymethyl)phenyl]methyl]propanedioic acid has a molecular weight of 555.90 g/mol, XLogP of 0.70, 13 rotatable bonds, 5 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-(carboxymethyl)phenyl]methyl]propanedioic acid is sourced from PubChem (CID 166843671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).