[2-azido-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate

C19H21N7O6S — CID 15540001

About [2-azido-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate

[2-azido-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate (PubChem CID 15540001) has the molecular formula C19H21N7O6S and a molecular weight of 475.49 g/mol. Its IUPAC name is [2-azido-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

• Compound Name: [2-azido-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate
• PubChem CID: 15540001
• Molecular Formula: C19H21N7O6S
• Molecular Weight: 475.49 g/mol
• Exact Mass: 475.13
• IUPAC Name: [2-azido-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate
• SMILES: Cc1cc(C)c(S(=O)(=O)Oc2nc(N=[N+]=[N-])nc3c2ncn3[C@H]2C[C@H](O)[C@@H](CO)O2)c(C)c1
• InChI: InChI=1S/C19H21N7O6S/c1-9-4-10(2)16(11(3)5-9)33(29,30)32-18-15-17(22-19(23-18)24-25-20)26(8-21-15)14-6-12(28)13(7-27)31-14/h4-5,8,12-14,27-28H,6-7H2,1-3H3/t12-,13+,14+/m0/s1
• InChIKey: JLGGMSMWLCGEGO-BFHYXJOUSA-N
• XLogP: 2.10
• TPSA: 185.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.49
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-azido-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate?

The IUPAC name of [2-azido-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate (CID 15540001) is [2-azido-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate.

What is the SMILES notation for [2-azido-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate?

The canonical SMILES for [2-azido-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)Oc2nc(N=[N+]=[N-])nc3c2ncn3[C@H]2C[C@H](O)[C@@H](CO)O2)c(C)c1.

What is the InChIKey of [2-azido-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate?

The InChIKey is JLGGMSMWLCGEGO-BFHYXJOUSA-N. The full InChI is InChI=1S/C19H21N7O6S/c1-9-4-10(2)16(11(3)5-9)33(29,30)32-18-15-17(22-19(23-18)24-25-20)26(8-21-15)14-6-12(28)13(7-27)31-14/h4-5,8,12-14,27-28H,6-7H2,1-3H3/t12-,13+,14+/m0/s1.

What are the key properties of [2-azido-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate?

[2-azido-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate has a molecular weight of 475.49 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-azido-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 15540001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).