[[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate

C26H36N5O11PS — CID 89286961

About [[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate

[[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate (PubChem CID 89286961) has the molecular formula C26H36N5O11PS and a molecular weight of 657.64 g/mol. Its IUPAC name is [[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate.

Molecular Properties

• Compound Name: [[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate
• PubChem CID: 89286961
• Molecular Formula: C26H36N5O11PS
• Molecular Weight: 657.64 g/mol
• Exact Mass: 657.19
• IUPAC Name: [[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate
• SMILES: COc1ccc(Sc2nc(N)nc3c2ncn3CC(C)OCP(=O)(OC(OC=O)OC(C)C)OC(OC=O)OC(C)C)cc1
• InChI: InChI=1S/C26H36N5O11PS/c1-16(2)39-25(36-13-32)41-43(34,42-26(37-14-33)40-17(3)4)15-38-18(5)11-31-12-28-21-22(31)29-24(27)30-23(21)44-20-9-7-19(35-6)8-10-20/h7-10,12-14,16-18,25-26H,11,15H2,1-6H3,(H2,27,29,30)
• InChIKey: PNXVUPDVGVRCBX-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 194.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.64
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate?

The IUPAC name of [[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate (CID 89286961) is [[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate.

What is the SMILES notation for [[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate?

The canonical SMILES for [[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate is COc1ccc(Sc2nc(N)nc3c2ncn3CC(C)OCP(=O)(OC(OC=O)OC(C)C)OC(OC=O)OC(C)C)cc1.

What is the InChIKey of [[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate?

The InChIKey is PNXVUPDVGVRCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N5O11PS/c1-16(2)39-25(36-13-32)41-43(34,42-26(37-14-33)40-17(3)4)15-38-18(5)11-31-12-28-21-22(31)29-24(27)30-23(21)44-20-9-7-19(35-6)8-10-20/h7-10,12-14,16-18,25-26H,11,15H2,1-6H3,(H2,27,29,30).

What are the key properties of [[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate?

[[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate has a molecular weight of 657.64 g/mol, XLogP of 3.92, 20 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate is sourced from PubChem (CID 89286961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).