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

C17H19N5O6S — CID 15216867

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

[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl] 4-methylbenzenesulfonate (PubChem CID 15216867) has the molecular formula C17H19N5O6S and a molecular weight of 421.44 g/mol. Its IUPAC name is [6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl] 4-methylbenzenesulfonate
• PubChem CID: 15216867
• Molecular Formula: C17H19N5O6S
• Molecular Weight: 421.44 g/mol
• Exact Mass: 421.11
• IUPAC Name: [6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)Oc2nc(N)c3ncn([C@H]4C[C@H](O)[C@@H](CO)O4)c3n2)cc1
• InChI: InChI=1S/C17H19N5O6S/c1-9-2-4-10(5-3-9)29(25,26)28-17-20-15(18)14-16(21-17)22(8-19-14)13-6-11(24)12(7-23)27-13/h2-5,8,11-13,23-24H,6-7H2,1H3,(H2,18,20,21)/t11-,12+,13+/m0/s1
• InChIKey: WAIFWFLQTROQMC-YNEHKIRRSA-N
• XLogP: 0.13
• TPSA: 162.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.44
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl] 4-methylbenzenesulfonate (CID 15216867) is [6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl] 4-methylbenzenesulfonate.

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

The canonical SMILES for [6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2nc(N)c3ncn([C@H]4C[C@H](O)[C@@H](CO)O4)c3n2)cc1.

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

The InChIKey is WAIFWFLQTROQMC-YNEHKIRRSA-N. The full InChI is InChI=1S/C17H19N5O6S/c1-9-2-4-10(5-3-9)29(25,26)28-17-20-15(18)14-16(21-17)22(8-19-14)13-6-11(24)12(7-23)27-13/h2-5,8,11-13,23-24H,6-7H2,1H3,(H2,18,20,21)/t11-,12+,13+/m0/s1.

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

[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl] 4-methylbenzenesulfonate has a molecular weight of 421.44 g/mol, XLogP of 0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 15216867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).