[1-[5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid

C19H31ClN5O7P — CID 123417421

About [1-[5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid

[1-[5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid (PubChem CID 123417421) has the molecular formula C19H31ClN5O7P and a molecular weight of 507.91 g/mol. Its IUPAC name is [1-[5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid.

Molecular Properties

• Compound Name: [1-[5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid
• PubChem CID: 123417421
• Molecular Formula: C19H31ClN5O7P
• Molecular Weight: 507.91 g/mol
• Exact Mass: 507.16
• IUPAC Name: [1-[5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid
• SMILES: CCC(C)(CC1OC(n2cnc3c(Cl)nc(N)nc32)C(O)C1O)OP(=O)(O)C(O)(CC)CC
• InChI: InChI=1S/C19H31ClN5O7P/c1-5-18(4,32-33(29,30)19(28,6-2)7-3)8-10-12(26)13(27)16(31-10)25-9-22-11-14(20)23-17(21)24-15(11)25/h9-10,12-13,16,26-28H,5-8H2,1-4H3,(H,29,30)(H2,21,23,24)
• InChIKey: PWUYYHGQWAYTPM-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 186.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.91
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid?

The IUPAC name of [1-[5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid (CID 123417421) is [1-[5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid.

What is the SMILES notation for [1-[5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid?

The canonical SMILES for [1-[5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid is CCC(C)(CC1OC(n2cnc3c(Cl)nc(N)nc32)C(O)C1O)OP(=O)(O)C(O)(CC)CC.

What is the InChIKey of [1-[5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid?

The InChIKey is PWUYYHGQWAYTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN5O7P/c1-5-18(4,32-33(29,30)19(28,6-2)7-3)8-10-12(26)13(27)16(31-10)25-9-22-11-14(20)23-17(21)24-15(11)25/h9-10,12-13,16,26-28H,5-8H2,1-4H3,(H,29,30)(H2,21,23,24).

What are the key properties of [1-[5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid?

[1-[5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid has a molecular weight of 507.91 g/mol, XLogP of 1.95, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid is sourced from PubChem (CID 123417421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).