[3-[2-[(E)-dimethylaminomethylideneamino]-6-phenylmethoxypurin-9-yl]-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium

C28H45N7O5P+ — CID 10746525

About [3-[2-[(E)-dimethylaminomethylideneamino]-6-phenylmethoxypurin-9-yl]-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium

[3-[2-[(E)-dimethylaminomethylideneamino]-6-phenylmethoxypurin-9-yl]-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium (PubChem CID 10746525) has the molecular formula C28H45N7O5P+ and a molecular weight of 590.69 g/mol. Its IUPAC name is [3-[2-[(E)-dimethylaminomethylideneamino]-6-phenylmethoxypurin-9-yl]-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [3-[2-[(E)-dimethylaminomethylideneamino]-6-phenylmethoxypurin-9-yl]-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium
• PubChem CID: 10746525
• Molecular Formula: C28H45N7O5P+
• Molecular Weight: 590.69 g/mol
• Exact Mass: 590.32
• IUPAC Name: [3-[2-[(E)-dimethylaminomethylideneamino]-6-phenylmethoxypurin-9-yl]-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium
• SMILES: CC(C)OP(=O)(COC(Cn1cnc2c(OCc3ccccc3)nc(/N=C/N(C)C)nc21)C[N+](C)(C)C)OC(C)C
• InChI: InChI=1S/C28H45N7O5P/c1-21(2)39-41(36,40-22(3)4)20-38-24(16-35(7,8)9)15-34-19-29-25-26(34)31-28(30-18-33(5)6)32-27(25)37-17-23-13-11-10-12-14-23/h10-14,18-19,21-22,24H,15-17,20H2,1-9H3/q+1/b30-18+
• InChIKey: PSNMIPZZPUCQBL-UXHLAJHPSA-N
• XLogP: 4.72
• TPSA: 113.19 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.69
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(E)-dimethylaminomethylideneamino]-6-phenylmethoxypurin-9-yl]-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium?

The IUPAC name of [3-[2-[(E)-dimethylaminomethylideneamino]-6-phenylmethoxypurin-9-yl]-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium (CID 10746525) is [3-[2-[(E)-dimethylaminomethylideneamino]-6-phenylmethoxypurin-9-yl]-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium.

What is the SMILES notation for [3-[2-[(E)-dimethylaminomethylideneamino]-6-phenylmethoxypurin-9-yl]-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium?

The canonical SMILES for [3-[2-[(E)-dimethylaminomethylideneamino]-6-phenylmethoxypurin-9-yl]-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium is CC(C)OP(=O)(COC(Cn1cnc2c(OCc3ccccc3)nc(/N=C/N(C)C)nc21)C[N+](C)(C)C)OC(C)C.

What is the InChIKey of [3-[2-[(E)-dimethylaminomethylideneamino]-6-phenylmethoxypurin-9-yl]-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium?

The InChIKey is PSNMIPZZPUCQBL-UXHLAJHPSA-N. The full InChI is InChI=1S/C28H45N7O5P/c1-21(2)39-41(36,40-22(3)4)20-38-24(16-35(7,8)9)15-34-19-29-25-26(34)31-28(30-18-33(5)6)32-27(25)37-17-23-13-11-10-12-14-23/h10-14,18-19,21-22,24H,15-17,20H2,1-9H3/q+1/b30-18+.

What are the key properties of [3-[2-[(E)-dimethylaminomethylideneamino]-6-phenylmethoxypurin-9-yl]-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium?

[3-[2-[(E)-dimethylaminomethylideneamino]-6-phenylmethoxypurin-9-yl]-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium has a molecular weight of 590.69 g/mol, XLogP of 4.72, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[(E)-dimethylaminomethylideneamino]-6-phenylmethoxypurin-9-yl]-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium is sourced from PubChem (CID 10746525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).