2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid

C19H19ClFN5O9S — CID 166843762

About 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid

2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid (PubChem CID 166843762) has the molecular formula C19H19ClFN5O9S and a molecular weight of 547.91 g/mol. Its IUPAC name is 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)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-[(5-carboxythiophen-3-yl)methyl]propanedioic acid
• PubChem CID: 166843762
• Molecular Formula: C19H19ClFN5O9S
• Molecular Weight: 547.91 g/mol
• Exact Mass: 547.06
• IUPAC Name: 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid
• SMILES: CO[C@H](COC(Cc1csc(C(=O)O)c1)(C(=O)O)C(=O)O)[C@@H](O)[C@H](F)n1cnc2c(N)nc(Cl)nc21
• InChI: InChI=1S/C19H19ClFN5O9S/c1-34-8(11(27)12(21)26-6-23-10-13(22)24-18(20)25-14(10)26)4-35-19(16(30)31,17(32)33)3-7-2-9(15(28)29)36-5-7/h2,5-6,8,11-12,27H,3-4H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H2,22,24,25)/t8-,11-,12-/m1/s1
• InChIKey: MPSYVXIQGQHISR-GGZOMVNGSA-N
• XLogP: 0.83
• TPSA: 220.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.91
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[(5-carboxythiophen-3-yl)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-[(5-carboxythiophen-3-yl)methyl]propanedioic acid (CID 166843762) is 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)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-[(5-carboxythiophen-3-yl)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-[(5-carboxythiophen-3-yl)methyl]propanedioic acid is CO[C@H](COC(Cc1csc(C(=O)O)c1)(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-[(5-carboxythiophen-3-yl)methyl]propanedioic acid?

The InChIKey is MPSYVXIQGQHISR-GGZOMVNGSA-N. The full InChI is InChI=1S/C19H19ClFN5O9S/c1-34-8(11(27)12(21)26-6-23-10-13(22)24-18(20)25-14(10)26)4-35-19(16(30)31,17(32)33)3-7-2-9(15(28)29)36-5-7/h2,5-6,8,11-12,27H,3-4H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H2,22,24,25)/t8-,11-,12-/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-[(5-carboxythiophen-3-yl)methyl]propanedioic acid?

2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid has a molecular weight of 547.91 g/mol, XLogP of 0.83, 12 rotatable bonds, 5 hydrogen bond donors, and 12 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-[(5-carboxythiophen-3-yl)methyl]propanedioic acid is sourced from PubChem (CID 166843762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).