4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzenesulfonate

C16H16N5O7S- — CID 86310669

About 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzenesulfonate

4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzenesulfonate (PubChem CID 86310669) has the molecular formula C16H16N5O7S- and a molecular weight of 422.40 g/mol. Its IUPAC name is 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzenesulfonate.

Molecular Properties

• Compound Name: 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzenesulfonate
• PubChem CID: 86310669
• Molecular Formula: C16H16N5O7S-
• Molecular Weight: 422.40 g/mol
• Exact Mass: 422.08
• IUPAC Name: 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzenesulfonate
• SMILES: O=S(=O)([O-])c1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C16H17N5O7S/c22-5-10-12(23)13(24)16(28-10)21-7-19-11-14(17-6-18-15(11)21)20-8-1-3-9(4-2-8)29(25,26)27/h1-4,6-7,10,12-13,16,22-24H,5H2,(H,17,18,20)(H,25,26,27)/p-1/t10-,12-,13-,16-/m1/s1
• InChIKey: ZUEJJBKBTNSMGJ-XNIJJKJLSA-M
• XLogP: -0.91
• TPSA: 182.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.40
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzenesulfonate?

The IUPAC name of 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzenesulfonate (CID 86310669) is 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzenesulfonate.

What is the SMILES notation for 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzenesulfonate?

The canonical SMILES for 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzenesulfonate is O=S(=O)([O-])c1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1.

What is the InChIKey of 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzenesulfonate?

The InChIKey is ZUEJJBKBTNSMGJ-XNIJJKJLSA-M. The full InChI is InChI=1S/C16H17N5O7S/c22-5-10-12(23)13(24)16(28-10)21-7-19-11-14(17-6-18-15(11)21)20-8-1-3-9(4-2-8)29(25,26)27/h1-4,6-7,10,12-13,16,22-24H,5H2,(H,17,18,20)(H,25,26,27)/p-1/t10-,12-,13-,16-/m1/s1.

What are the key properties of 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzenesulfonate?

4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzenesulfonate has a molecular weight of 422.40 g/mol, XLogP of -0.91, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzenesulfonate is sourced from PubChem (CID 86310669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).