[1-[5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid

C19H30ClN4O6P — CID 123177221

About [1-[5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid

[1-[5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid (PubChem CID 123177221) has the molecular formula C19H30ClN4O6P and a molecular weight of 476.90 g/mol. Its IUPAC name is [1-[5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid.

Molecular Properties

• Compound Name: [1-[5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid
• PubChem CID: 123177221
• Molecular Formula: C19H30ClN4O6P
• Molecular Weight: 476.90 g/mol
• Exact Mass: 476.16
• IUPAC Name: [1-[5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid
• SMILES: CCC(C)(CC1OC(n2cnc3c(Cl)ncnc32)CC1O)OP(=O)(O)C(O)(CC)CC
• InChI: InChI=1S/C19H30ClN4O6P/c1-5-18(4,30-31(27,28)19(26,6-2)7-3)9-13-12(25)8-14(29-13)24-11-23-15-16(20)21-10-22-17(15)24/h10-14,25-26H,5-9H2,1-4H3,(H,27,28)
• InChIKey: BZKQRFFYNXVLGR-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 139.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.90
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid?

The IUPAC name of [1-[5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid (CID 123177221) is [1-[5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid.

What is the SMILES notation for [1-[5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid?

The canonical SMILES for [1-[5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid is CCC(C)(CC1OC(n2cnc3c(Cl)ncnc32)CC1O)OP(=O)(O)C(O)(CC)CC.

What is the InChIKey of [1-[5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid?

The InChIKey is BZKQRFFYNXVLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN4O6P/c1-5-18(4,30-31(27,28)19(26,6-2)7-3)9-13-12(25)8-14(29-13)24-11-23-15-16(20)21-10-22-17(15)24/h10-14,25-26H,5-9H2,1-4H3,(H,27,28).

What are the key properties of [1-[5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid?

[1-[5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid has a molecular weight of 476.90 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid is sourced from PubChem (CID 123177221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).