2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-1H-purin-9-ium-6-one

C19H24N5O6+ — CID 136693592

About 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-1H-purin-9-ium-6-one

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-1H-purin-9-ium-6-one (PubChem CID 136693592) has the molecular formula C19H24N5O6+ and a molecular weight of 418.43 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-1H-purin-9-ium-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-1H-purin-9-ium-6-one
• PubChem CID: 136693592
• Molecular Formula: C19H24N5O6+
• Molecular Weight: 418.43 g/mol
• Exact Mass: 418.17
• IUPAC Name: 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-1H-purin-9-ium-6-one
• SMILES: Cc1ccc([C@H](CO)n2c[n+]([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3nc(N)[nH]c(=O)c32)cc1
• InChI: InChI=1S/C19H23N5O6/c1-9-2-4-10(5-3-9)11(6-25)23-8-24(16-13(23)17(29)22-19(20)21-16)18-15(28)14(27)12(7-26)30-18/h2-5,8,11-12,14-15,18,25-28H,6-7H2,1H3,(H2-,20,21,22,29)/p+1/t11-,12+,14+,15+,18+/m0/s1
• InChIKey: IJSJANHYJFTEOR-URQYDQELSA-O
• XLogP: -1.90
• TPSA: 170.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.43
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-1H-purin-9-ium-6-one?

The IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-1H-purin-9-ium-6-one (CID 136693592) is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-1H-purin-9-ium-6-one.

What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-1H-purin-9-ium-6-one?

The canonical SMILES for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-1H-purin-9-ium-6-one is Cc1ccc([C@H](CO)n2c[n+]([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3nc(N)[nH]c(=O)c32)cc1.

What is the InChIKey of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-1H-purin-9-ium-6-one?

The InChIKey is IJSJANHYJFTEOR-URQYDQELSA-O. The full InChI is InChI=1S/C19H23N5O6/c1-9-2-4-10(5-3-9)11(6-25)23-8-24(16-13(23)17(29)22-19(20)21-16)18-15(28)14(27)12(7-26)30-18/h2-5,8,11-12,14-15,18,25-28H,6-7H2,1H3,(H2-,20,21,22,29)/p+1/t11-,12+,14+,15+,18+/m0/s1.

What are the key properties of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-1H-purin-9-ium-6-one?

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-1H-purin-9-ium-6-one has a molecular weight of 418.43 g/mol, XLogP of -1.90, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-1H-purin-9-ium-6-one is sourced from PubChem (CID 136693592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).