3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[3-(4-methylpentan-2-yloxy)-3-oxopropyl]amino]phosphoryl]amino]propanoic acid

C21H36N7O6P — CID 170349761

About 3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[3-(4-methylpentan-2-yloxy)-3-oxopropyl]amino]phosphoryl]amino]propanoic acid

3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[3-(4-methylpentan-2-yloxy)-3-oxopropyl]amino]phosphoryl]amino]propanoic acid (PubChem CID 170349761) has the molecular formula C21H36N7O6P and a molecular weight of 513.54 g/mol. Its IUPAC name is 3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[3-(4-methylpentan-2-yloxy)-3-oxopropyl]amino]phosphoryl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[3-(4-methylpentan-2-yloxy)-3-oxopropyl]amino]phosphoryl]amino]propanoic acid
• PubChem CID: 170349761
• Molecular Formula: C21H36N7O6P
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.25
• IUPAC Name: 3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[3-(4-methylpentan-2-yloxy)-3-oxopropyl]amino]phosphoryl]amino]propanoic acid
• SMILES: CC(C)CC(C)OC(=O)CCNP(=O)(COC(C)Cn1cnc2c(N)ncnc21)NCCC(=O)O
• InChI: InChI=1S/C21H36N7O6P/c1-14(2)9-15(3)34-18(31)6-8-27-35(32,26-7-5-17(29)30)13-33-16(4)10-28-12-25-19-20(22)23-11-24-21(19)28/h11-12,14-16H,5-10,13H2,1-4H3,(H,29,30)(H2,22,23,24)(H2,26,27,32)
• InChIKey: CENKBECTOWTARA-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 183.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[3-(4-methylpentan-2-yloxy)-3-oxopropyl]amino]phosphoryl]amino]propanoic acid?

The IUPAC name of 3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[3-(4-methylpentan-2-yloxy)-3-oxopropyl]amino]phosphoryl]amino]propanoic acid (CID 170349761) is 3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[3-(4-methylpentan-2-yloxy)-3-oxopropyl]amino]phosphoryl]amino]propanoic acid.

What is the SMILES notation for 3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[3-(4-methylpentan-2-yloxy)-3-oxopropyl]amino]phosphoryl]amino]propanoic acid?

The canonical SMILES for 3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[3-(4-methylpentan-2-yloxy)-3-oxopropyl]amino]phosphoryl]amino]propanoic acid is CC(C)CC(C)OC(=O)CCNP(=O)(COC(C)Cn1cnc2c(N)ncnc21)NCCC(=O)O.

What is the InChIKey of 3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[3-(4-methylpentan-2-yloxy)-3-oxopropyl]amino]phosphoryl]amino]propanoic acid?

The InChIKey is CENKBECTOWTARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N7O6P/c1-14(2)9-15(3)34-18(31)6-8-27-35(32,26-7-5-17(29)30)13-33-16(4)10-28-12-25-19-20(22)23-11-24-21(19)28/h11-12,14-16H,5-10,13H2,1-4H3,(H,29,30)(H2,22,23,24)(H2,26,27,32).

What are the key properties of 3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[3-(4-methylpentan-2-yloxy)-3-oxopropyl]amino]phosphoryl]amino]propanoic acid?

3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[3-(4-methylpentan-2-yloxy)-3-oxopropyl]amino]phosphoryl]amino]propanoic acid has a molecular weight of 513.54 g/mol, XLogP of 1.99, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[3-(4-methylpentan-2-yloxy)-3-oxopropyl]amino]phosphoryl]amino]propanoic acid is sourced from PubChem (CID 170349761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).