(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-1-[(2-methylphenyl)methoxy]purin-1-ium-9-yl]oxolane-3,4-diol perchlorate

C19H24ClN5O9 — CID 10625245

About (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-1-[(2-methylphenyl)methoxy]purin-1-ium-9-yl]oxolane-3,4-diol perchlorate

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-1-[(2-methylphenyl)methoxy]purin-1-ium-9-yl]oxolane-3,4-diol perchlorate (PubChem CID 10625245) has the molecular formula C19H24ClN5O9 and a molecular weight of 501.88 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-1-[(2-methylphenyl)methoxy]purin-1-ium-9-yl]oxolane-3,4-diol perchlorate.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-1-[(2-methylphenyl)methoxy]purin-1-ium-9-yl]oxolane-3,4-diol perchlorate
• PubChem CID: 10625245
• Molecular Formula: C19H24ClN5O9
• Molecular Weight: 501.88 g/mol
• Exact Mass: 501.13
• IUPAC Name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-1-[(2-methylphenyl)methoxy]purin-1-ium-9-yl]oxolane-3,4-diol perchlorate
• SMILES: CNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1OCc1ccccc1C.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C19H23N5O5.ClHO4/c1-11-5-3-4-6-12(11)8-28-24-10-22-18-14(17(24)20-2)21-9-23(18)19-16(27)15(26)13(7-25)29-19;2-1(3,4)5/h3-6,9-10,13,15-16,19,25-27H,7-8H2,1-2H3;(H,2,3,4,5)/t13-,15-,16-,19-;/m1./s1
• InChIKey: PGKUBKSSRDWNAT-ZPXBPYQOSA-N
• XLogP: -5.45
• TPSA: 218.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.88
LogP ≤ 5	-5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-1-[(2-methylphenyl)methoxy]purin-1-ium-9-yl]oxolane-3,4-diol perchlorate?

The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-1-[(2-methylphenyl)methoxy]purin-1-ium-9-yl]oxolane-3,4-diol perchlorate (CID 10625245) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-1-[(2-methylphenyl)methoxy]purin-1-ium-9-yl]oxolane-3,4-diol perchlorate.

What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-1-[(2-methylphenyl)methoxy]purin-1-ium-9-yl]oxolane-3,4-diol perchlorate?

The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-1-[(2-methylphenyl)methoxy]purin-1-ium-9-yl]oxolane-3,4-diol perchlorate is CNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1OCc1ccccc1C.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-1-[(2-methylphenyl)methoxy]purin-1-ium-9-yl]oxolane-3,4-diol perchlorate?

The InChIKey is PGKUBKSSRDWNAT-ZPXBPYQOSA-N. The full InChI is InChI=1S/C19H23N5O5.ClHO4/c1-11-5-3-4-6-12(11)8-28-24-10-22-18-14(17(24)20-2)21-9-23(18)19-16(27)15(26)13(7-25)29-19;2-1(3,4)5/h3-6,9-10,13,15-16,19,25-27H,7-8H2,1-2H3;(H,2,3,4,5)/t13-,15-,16-,19-;/m1./s1.

What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-1-[(2-methylphenyl)methoxy]purin-1-ium-9-yl]oxolane-3,4-diol perchlorate?

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-1-[(2-methylphenyl)methoxy]purin-1-ium-9-yl]oxolane-3,4-diol perchlorate has a molecular weight of 501.88 g/mol, XLogP of -5.45, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-1-[(2-methylphenyl)methoxy]purin-1-ium-9-yl]oxolane-3,4-diol perchlorate is sourced from PubChem (CID 10625245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).