2,2-dimethylpropyl 2-[[2-[1-[6-ethoxy-2-(propylamino)purin-9-yl]ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate;ethane;thiohydroxylamine

C34H62N7O6PS — CID 144985316

About 2,2-dimethylpropyl 2-[[2-[1-[6-ethoxy-2-(propylamino)purin-9-yl]ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate;ethane;thiohydroxylamine

2,2-dimethylpropyl 2-[[2-[1-[6-ethoxy-2-(propylamino)purin-9-yl]ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate;ethane;thiohydroxylamine (PubChem CID 144985316) has the molecular formula C34H62N7O6PS and a molecular weight of 727.95 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[[2-[1-[6-ethoxy-2-(propylamino)purin-9-yl]ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate;ethane;thiohydroxylamine.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 2-[[2-[1-[6-ethoxy-2-(propylamino)purin-9-yl]ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate;ethane;thiohydroxylamine
• PubChem CID: 144985316
• Molecular Formula: C34H62N7O6PS
• Molecular Weight: 727.95 g/mol
• Exact Mass: 727.42
• IUPAC Name: 2,2-dimethylpropyl 2-[[2-[1-[6-ethoxy-2-(propylamino)purin-9-yl]ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate;ethane;thiohydroxylamine
• SMILES: CC.CC.CCCNc1nc(OCC)c2ncn(C(C)OC(CC)COP(NC(C)C(=O)OCC(C)(C)C)Oc3ccccc3)c2n1.NS
• InChI: InChI=1S/C30H47N6O6P.2C2H6.H3NS/c1-9-17-31-29-33-26-25(27(34-29)38-11-3)32-20-36(26)22(5)41-23(10-2)18-40-43(42-24-15-13-12-14-16-24)35-21(4)28(37)39-19-30(6,7)8;3*1-2/h12-16,20-23,35H,9-11,17-19H2,1-8H3,(H,31,33,34);2*1-2H3;2H,1H2
• InChIKey: ODAPNDALNMWBKJ-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 156.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.95
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-[[2-[1-[6-ethoxy-2-(propylamino)purin-9-yl]ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate;ethane;thiohydroxylamine?

The IUPAC name of 2,2-dimethylpropyl 2-[[2-[1-[6-ethoxy-2-(propylamino)purin-9-yl]ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate;ethane;thiohydroxylamine (CID 144985316) is 2,2-dimethylpropyl 2-[[2-[1-[6-ethoxy-2-(propylamino)purin-9-yl]ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate;ethane;thiohydroxylamine.

What is the SMILES notation for 2,2-dimethylpropyl 2-[[2-[1-[6-ethoxy-2-(propylamino)purin-9-yl]ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate;ethane;thiohydroxylamine?

The canonical SMILES for 2,2-dimethylpropyl 2-[[2-[1-[6-ethoxy-2-(propylamino)purin-9-yl]ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate;ethane;thiohydroxylamine is CC.CC.CCCNc1nc(OCC)c2ncn(C(C)OC(CC)COP(NC(C)C(=O)OCC(C)(C)C)Oc3ccccc3)c2n1.NS.

What is the InChIKey of 2,2-dimethylpropyl 2-[[2-[1-[6-ethoxy-2-(propylamino)purin-9-yl]ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate;ethane;thiohydroxylamine?

The InChIKey is ODAPNDALNMWBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N6O6P.2C2H6.H3NS/c1-9-17-31-29-33-26-25(27(34-29)38-11-3)32-20-36(26)22(5)41-23(10-2)18-40-43(42-24-15-13-12-14-16-24)35-21(4)28(37)39-19-30(6,7)8;3*1-2/h12-16,20-23,35H,9-11,17-19H2,1-8H3,(H,31,33,34);2*1-2H3;2H,1H2.

What are the key properties of 2,2-dimethylpropyl 2-[[2-[1-[6-ethoxy-2-(propylamino)purin-9-yl]ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate;ethane;thiohydroxylamine?

2,2-dimethylpropyl 2-[[2-[1-[6-ethoxy-2-(propylamino)purin-9-yl]ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate;ethane;thiohydroxylamine has a molecular weight of 727.95 g/mol, XLogP of 8.09, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 2-[[2-[1-[6-ethoxy-2-(propylamino)purin-9-yl]ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate;ethane;thiohydroxylamine is sourced from PubChem (CID 144985316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).