1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxyacetate

C23H40N6O7P+ — CID 166551598

About 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxyacetate

1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxyacetate (PubChem CID 166551598) has the molecular formula C23H40N6O7P+ and a molecular weight of 543.58 g/mol. Its IUPAC name is 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxyacetate.

Molecular Properties

• Compound Name: 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxyacetate
• PubChem CID: 166551598
• Molecular Formula: C23H40N6O7P+
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.27
• IUPAC Name: 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxyacetate
• SMILES: CC(C)OC(=O)CO.CCCCCOC(=O)C(C)(C)N[P+](=O)COC(C)Cn1cnc2c(N)ncnc21
• InChI: InChI=1S/C18H30N6O4P.C5H10O3/c1-5-6-7-8-27-17(25)18(3,4)23-29(26)12-28-13(2)9-24-11-22-14-15(19)20-10-21-16(14)24;1-4(2)8-5(7)3-6/h10-11,13H,5-9,12H2,1-4H3,(H,23,26)(H2,19,20,21);4,6H,3H2,1-2H3/q+1
• InChIKey: ZEBVPOFSINDPKM-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 180.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
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 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxyacetate?

The IUPAC name of 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxyacetate (CID 166551598) is 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxyacetate.

What is the SMILES notation for 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxyacetate?

The canonical SMILES for 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxyacetate is CC(C)OC(=O)CO.CCCCCOC(=O)C(C)(C)N[P+](=O)COC(C)Cn1cnc2c(N)ncnc21.

What is the InChIKey of 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxyacetate?

The InChIKey is ZEBVPOFSINDPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O4P.C5H10O3/c1-5-6-7-8-27-17(25)18(3,4)23-29(26)12-28-13(2)9-24-11-22-14-15(19)20-10-21-16(14)24;1-4(2)8-5(7)3-6/h10-11,13H,5-9,12H2,1-4H3,(H,23,26)(H2,19,20,21);4,6H,3H2,1-2H3/q+1;.

What are the key properties of 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxyacetate?

1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxyacetate has a molecular weight of 543.58 g/mol, XLogP of 2.55, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxyacetate is sourced from PubChem (CID 166551598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).