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

C15H15ClFN9O7 — CID 134326317

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

2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid (PubChem CID 134326317) has the molecular formula C15H15ClFN9O7 and a molecular weight of 487.79 g/mol. Its IUPAC name is 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid
• PubChem CID: 134326317
• Molecular Formula: C15H15ClFN9O7
• Molecular Weight: 487.79 g/mol
• Exact Mass: 487.08
• IUPAC Name: 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid
• SMILES: Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2nn[nH]n2)(C(=O)O)C(=O)O)[C@@H](O)[C@@H]1F
• InChI: InChI=1S/C15H15ClFN9O7/c16-14-20-9(18)7-10(21-14)26(3-19-7)11-6(17)8(27)4(33-11)2-32-15(12(28)29,13(30)31)1-5-22-24-25-23-5/h3-4,6,8,11,27H,1-2H2,(H,28,29)(H,30,31)(H2,18,20,21)(H,22,23,24,25)/t4-,6+,8-,11-/m1/s1
• InChIKey: QMNWLQIDISVGQZ-FEPCGHCYSA-N
• XLogP: -1.66
• TPSA: 237.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.79
LogP ≤ 5	-1.66
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,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid?

The IUPAC name of 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid (CID 134326317) is 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid.

What is the SMILES notation for 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid?

The canonical SMILES for 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid is Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2nn[nH]n2)(C(=O)O)C(=O)O)[C@@H](O)[C@@H]1F.

What is the InChIKey of 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid?

The InChIKey is QMNWLQIDISVGQZ-FEPCGHCYSA-N. The full InChI is InChI=1S/C15H15ClFN9O7/c16-14-20-9(18)7-10(21-14)26(3-19-7)11-6(17)8(27)4(33-11)2-32-15(12(28)29,13(30)31)1-5-22-24-25-23-5/h3-4,6,8,11,27H,1-2H2,(H,28,29)(H,30,31)(H2,18,20,21)(H,22,23,24,25)/t4-,6+,8-,11-/m1/s1.

What are the key properties of 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid?

2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid has a molecular weight of 487.79 g/mol, XLogP of -1.66, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid is sourced from PubChem (CID 134326317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).