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

C15H17ClFN9O7 — CID 166843800

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

2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid (PubChem CID 166843800) has the molecular formula C15H17ClFN9O7 and a molecular weight of 489.81 g/mol. Its IUPAC name is 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid.

Molecular Properties

• Compound Name: 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid
• PubChem CID: 166843800
• Molecular Formula: C15H17ClFN9O7
• Molecular Weight: 489.81 g/mol
• Exact Mass: 489.09
• IUPAC Name: 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid
• SMILES: CO[C@H](COC(Cc1nn[nH]n1)(C(=O)O)C(=O)O)[C@@H](O)[C@H](F)n1cnc2c(N)nc(Cl)nc21
• InChI: InChI=1S/C15H17ClFN9O7/c1-32-5(3-33-15(12(28)29,13(30)31)2-6-22-24-25-23-6)8(27)9(17)26-4-19-7-10(18)20-14(16)21-11(7)26/h4-5,8-9,27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,20,21)(H,22,23,24,25)/t5-,8-,9-/m1/s1
• InChIKey: DWPADGKQPBBJIZ-JISRMSBWSA-N
• XLogP: -1.41
• TPSA: 237.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.81
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-(2H-tetrazol-5-ylmethyl)propanedioic acid?

The IUPAC name of 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid (CID 166843800) is 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-(2H-tetrazol-5-ylmethyl)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-(2H-tetrazol-5-ylmethyl)propanedioic acid?

The canonical SMILES for 2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid is CO[C@H](COC(Cc1nn[nH]n1)(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-(2H-tetrazol-5-ylmethyl)propanedioic acid?

The InChIKey is DWPADGKQPBBJIZ-JISRMSBWSA-N. The full InChI is InChI=1S/C15H17ClFN9O7/c1-32-5(3-33-15(12(28)29,13(30)31)2-6-22-24-25-23-6)8(27)9(17)26-4-19-7-10(18)20-14(16)21-11(7)26/h4-5,8-9,27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,20,21)(H,22,23,24,25)/t5-,8-,9-/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-(2H-tetrazol-5-ylmethyl)propanedioic acid?

2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid has a molecular weight of 489.81 g/mol, XLogP of -1.41, 11 rotatable bonds, 5 hydrogen bond donors, and 13 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-(2H-tetrazol-5-ylmethyl)propanedioic acid is sourced from PubChem (CID 166843800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).