2,2-dimethylpropyl 2-(methylamino)propanoate;ethane;6-ethoxy-9-methylpurin-2-amine;2-methoxybutoxy(naphthalen-1-yloxy)phosphane

C34H55N6O6P — CID 144828927

About 2,2-dimethylpropyl 2-(methylamino)propanoate;ethane;6-ethoxy-9-methylpurin-2-amine;2-methoxybutoxy(naphthalen-1-yloxy)phosphane

2,2-dimethylpropyl 2-(methylamino)propanoate;ethane;6-ethoxy-9-methylpurin-2-amine;2-methoxybutoxy(naphthalen-1-yloxy)phosphane (PubChem CID 144828927) has the molecular formula C34H55N6O6P and a molecular weight of 674.82 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-(methylamino)propanoate;ethane;6-ethoxy-9-methylpurin-2-amine;2-methoxybutoxy(naphthalen-1-yloxy)phosphane.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 2-(methylamino)propanoate;ethane;6-ethoxy-9-methylpurin-2-amine;2-methoxybutoxy(naphthalen-1-yloxy)phosphane
• PubChem CID: 144828927
• Molecular Formula: C34H55N6O6P
• Molecular Weight: 674.82 g/mol
• Exact Mass: 674.39
• IUPAC Name: 2,2-dimethylpropyl 2-(methylamino)propanoate;ethane;6-ethoxy-9-methylpurin-2-amine;2-methoxybutoxy(naphthalen-1-yloxy)phosphane
• SMILES: CC.CCC(COPOc1cccc2ccccc12)OC.CCOc1nc(N)nc2c1ncn2C.CNC(C)C(=O)OCC(C)(C)C
• InChI: InChI=1S/C15H19O3P.C9H19NO2.C8H11N5O.C2H6/c1-3-13(16-2)11-17-19-18-15-10-6-8-12-7-4-5-9-14(12)15;1-7(10-5)8(11)12-6-9(2,3)4;1-3-14-7-5-6(11-8(9)12-7)13(2)4-10-5;1-2/h4-10,13,19H,3,11H2,1-2H3;7,10H,6H2,1-5H3;4H,3H2,1-2H3,(H2,9,11,12);1-2H3
• InChIKey: KWVVHDVBTJZRTE-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 144.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.82
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-(methylamino)propanoate;ethane;6-ethoxy-9-methylpurin-2-amine;2-methoxybutoxy(naphthalen-1-yloxy)phosphane?

The IUPAC name of 2,2-dimethylpropyl 2-(methylamino)propanoate;ethane;6-ethoxy-9-methylpurin-2-amine;2-methoxybutoxy(naphthalen-1-yloxy)phosphane (CID 144828927) is 2,2-dimethylpropyl 2-(methylamino)propanoate;ethane;6-ethoxy-9-methylpurin-2-amine;2-methoxybutoxy(naphthalen-1-yloxy)phosphane.

What is the SMILES notation for 2,2-dimethylpropyl 2-(methylamino)propanoate;ethane;6-ethoxy-9-methylpurin-2-amine;2-methoxybutoxy(naphthalen-1-yloxy)phosphane?

The canonical SMILES for 2,2-dimethylpropyl 2-(methylamino)propanoate;ethane;6-ethoxy-9-methylpurin-2-amine;2-methoxybutoxy(naphthalen-1-yloxy)phosphane is CC.CCC(COPOc1cccc2ccccc12)OC.CCOc1nc(N)nc2c1ncn2C.CNC(C)C(=O)OCC(C)(C)C.

What is the InChIKey of 2,2-dimethylpropyl 2-(methylamino)propanoate;ethane;6-ethoxy-9-methylpurin-2-amine;2-methoxybutoxy(naphthalen-1-yloxy)phosphane?

The InChIKey is KWVVHDVBTJZRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19O3P.C9H19NO2.C8H11N5O.C2H6/c1-3-13(16-2)11-17-19-18-15-10-6-8-12-7-4-5-9-14(12)15;1-7(10-5)8(11)12-6-9(2,3)4;1-3-14-7-5-6(11-8(9)12-7)13(2)4-10-5;1-2/h4-10,13,19H,3,11H2,1-2H3;7,10H,6H2,1-5H3;4H,3H2,1-2H3,(H2,9,11,12);1-2H3.

What are the key properties of 2,2-dimethylpropyl 2-(methylamino)propanoate;ethane;6-ethoxy-9-methylpurin-2-amine;2-methoxybutoxy(naphthalen-1-yloxy)phosphane?

2,2-dimethylpropyl 2-(methylamino)propanoate;ethane;6-ethoxy-9-methylpurin-2-amine;2-methoxybutoxy(naphthalen-1-yloxy)phosphane has a molecular weight of 674.82 g/mol, XLogP of 6.72, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 2-(methylamino)propanoate;ethane;6-ethoxy-9-methylpurin-2-amine;2-methoxybutoxy(naphthalen-1-yloxy)phosphane is sourced from PubChem (CID 144828927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).