[1-[3-hydroxy-5-(7-methyl-6-oxo-1H-purin-9-ium-9-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid

C20H34N4O7P+ — CID 137096208

About [1-[3-hydroxy-5-(7-methyl-6-oxo-1H-purin-9-ium-9-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid

[1-[3-hydroxy-5-(7-methyl-6-oxo-1H-purin-9-ium-9-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid (PubChem CID 137096208) has the molecular formula C20H34N4O7P+ and a molecular weight of 473.49 g/mol. Its IUPAC name is [1-[3-hydroxy-5-(7-methyl-6-oxo-1H-purin-9-ium-9-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid.

Molecular Properties

• Compound Name: [1-[3-hydroxy-5-(7-methyl-6-oxo-1H-purin-9-ium-9-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid
• PubChem CID: 137096208
• Molecular Formula: C20H34N4O7P+
• Molecular Weight: 473.49 g/mol
• Exact Mass: 473.22
• IUPAC Name: [1-[3-hydroxy-5-(7-methyl-6-oxo-1H-purin-9-ium-9-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid
• SMILES: CCC(C)(CC1OC([n+]2cn(C)c3c(=O)[nH]cnc32)CC1O)OP(=O)(O)C(O)(CC)CC
• InChI: InChI=1S/C20H33N4O7P/c1-6-19(4,31-32(28,29)20(27,7-2)8-3)10-14-13(25)9-15(30-14)24-12-23(5)16-17(24)21-11-22-18(16)26/h11-15,25,27H,6-10H2,1-5H3,(H-,21,22,26,28,29)/p+1
• InChIKey: VZUKGRYZDLGRIX-UHFFFAOYSA-O
• XLogP: 1.47
• TPSA: 150.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.49
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-hydroxy-5-(7-methyl-6-oxo-1H-purin-9-ium-9-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid?

The IUPAC name of [1-[3-hydroxy-5-(7-methyl-6-oxo-1H-purin-9-ium-9-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid (CID 137096208) is [1-[3-hydroxy-5-(7-methyl-6-oxo-1H-purin-9-ium-9-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid.

What is the SMILES notation for [1-[3-hydroxy-5-(7-methyl-6-oxo-1H-purin-9-ium-9-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid?

The canonical SMILES for [1-[3-hydroxy-5-(7-methyl-6-oxo-1H-purin-9-ium-9-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid is CCC(C)(CC1OC([n+]2cn(C)c3c(=O)[nH]cnc32)CC1O)OP(=O)(O)C(O)(CC)CC.

What is the InChIKey of [1-[3-hydroxy-5-(7-methyl-6-oxo-1H-purin-9-ium-9-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid?

The InChIKey is VZUKGRYZDLGRIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H33N4O7P/c1-6-19(4,31-32(28,29)20(27,7-2)8-3)10-14-13(25)9-15(30-14)24-12-23(5)16-17(24)21-11-22-18(16)26/h11-15,25,27H,6-10H2,1-5H3,(H-,21,22,26,28,29)/p+1.

What are the key properties of [1-[3-hydroxy-5-(7-methyl-6-oxo-1H-purin-9-ium-9-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid?

[1-[3-hydroxy-5-(7-methyl-6-oxo-1H-purin-9-ium-9-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid has a molecular weight of 473.49 g/mol, XLogP of 1.47, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-hydroxy-5-(7-methyl-6-oxo-1H-purin-9-ium-9-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid is sourced from PubChem (CID 137096208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).