2-[[(1S,3R,4S)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid

C15H13ClFN9O6 — CID 134336111

About 2-[[(1S,3R,4S)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid

2-[[(1S,3R,4S)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid (PubChem CID 134336111) has the molecular formula C15H13ClFN9O6 and a molecular weight of 469.78 g/mol. Its IUPAC name is 2-[[(1S,3R,4S)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid.

Molecular Properties

• Compound Name: 2-[[(1S,3R,4S)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid
• PubChem CID: 134336111
• Molecular Formula: C15H13ClFN9O6
• Molecular Weight: 469.78 g/mol
• Exact Mass: 469.07
• IUPAC Name: 2-[[(1S,3R,4S)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid
• SMILES: Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H]2C(OC(Cc3nn[nH]n3)(C(=O)O)C(=O)O)C2C1F
• InChI: InChI=1S/C15H13ClFN9O6/c16-14-20-9(18)6-10(21-14)26(2-19-6)11-5(17)4-7(31-11)8(4)32-15(12(27)28,13(29)30)1-3-22-24-25-23-3/h2,4-5,7-8,11H,1H2,(H,27,28)(H,29,30)(H2,18,20,21)(H,22,23,24,25)/t4?,5?,7-,8?,11+/m0/s1
• InChIKey: TYTSXXIMKGFJHE-PCCBINJTSA-N
• XLogP: -1.02
• TPSA: 217.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.78
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	4
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-[[(1S,3R,4S)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid?

The IUPAC name of 2-[[(1S,3R,4S)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid (CID 134336111) is 2-[[(1S,3R,4S)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid.

What is the SMILES notation for 2-[[(1S,3R,4S)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid?

The canonical SMILES for 2-[[(1S,3R,4S)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid is Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H]2C(OC(Cc3nn[nH]n3)(C(=O)O)C(=O)O)C2C1F.

What is the InChIKey of 2-[[(1S,3R,4S)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid?

The InChIKey is TYTSXXIMKGFJHE-PCCBINJTSA-N. The full InChI is InChI=1S/C15H13ClFN9O6/c16-14-20-9(18)6-10(21-14)26(2-19-6)11-5(17)4-7(31-11)8(4)32-15(12(27)28,13(29)30)1-3-22-24-25-23-3/h2,4-5,7-8,11H,1H2,(H,27,28)(H,29,30)(H2,18,20,21)(H,22,23,24,25)/t4?,5?,7-,8?,11+/m0/s1.

What are the key properties of 2-[[(1S,3R,4S)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid?

2-[[(1S,3R,4S)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid has a molecular weight of 469.78 g/mol, XLogP of -1.02, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,3R,4S)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid is sourced from PubChem (CID 134336111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).