[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate

C26H36N5O9PS — CID 53246344

About [1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate

[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate (PubChem CID 53246344) has the molecular formula C26H36N5O9PS and a molecular weight of 625.64 g/mol. Its IUPAC name is [1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate
• PubChem CID: 53246344
• Molecular Formula: C26H36N5O9PS
• Molecular Weight: 625.64 g/mol
• Exact Mass: 625.20
• IUPAC Name: [1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate
• SMILES: COc1ccc(Sc2nc(N)nc3c2ncn3CC(C)OCP(=O)(OCOC(=O)C(C)C)OCOC(=O)C(C)C)cc1
• InChI: InChI=1S/C26H36N5O9PS/c1-16(2)24(32)36-13-39-41(34,40-14-37-25(33)17(3)4)15-38-18(5)11-31-12-28-21-22(31)29-26(27)30-23(21)42-20-9-7-19(35-6)8-10-20/h7-10,12,16-18H,11,13-15H2,1-6H3,(H2,27,29,30)
• InChIKey: HTQXIYPGYWOACE-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 176.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.64
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate?

The IUPAC name of [1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate (CID 53246344) is [1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate.

What is the SMILES notation for [1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate?

The canonical SMILES for [1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate is COc1ccc(Sc2nc(N)nc3c2ncn3CC(C)OCP(=O)(OCOC(=O)C(C)C)OCOC(=O)C(C)C)cc1.

What is the InChIKey of [1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate?

The InChIKey is HTQXIYPGYWOACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N5O9PS/c1-16(2)24(32)36-13-39-41(34,40-14-37-25(33)17(3)4)15-38-18(5)11-31-12-28-21-22(31)29-26(27)30-23(21)42-20-9-7-19(35-6)8-10-20/h7-10,12,16-18H,11,13-15H2,1-6H3,(H2,27,29,30).

What are the key properties of [1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate?

[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate has a molecular weight of 625.64 g/mol, XLogP of 4.47, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate is sourced from PubChem (CID 53246344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).