1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxypropanoate

C25H44N6O7P+ — CID 166551778

About 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxypropanoate

1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxypropanoate (PubChem CID 166551778) has the molecular formula C25H44N6O7P+ and a molecular weight of 571.64 g/mol. Its IUPAC name is 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxypropanoate.

Molecular Properties

• Compound Name: 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxypropanoate
• PubChem CID: 166551778
• Molecular Formula: C25H44N6O7P+
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.30
• IUPAC Name: 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxypropanoate
• SMILES: CC(C)OC(=O)C(C)O.CCCCCCOC(=O)C(C)(C)N[P+](=O)COC(C)Cn1cnc2c(N)ncnc21
• InChI: InChI=1S/C19H32N6O4P.C6H12O3/c1-5-6-7-8-9-28-18(26)19(3,4)24-30(27)13-29-14(2)10-25-12-23-15-16(20)21-11-22-17(15)25;1-4(2)9-6(8)5(3)7/h11-12,14H,5-10,13H2,1-4H3,(H,24,27)(H2,20,21,22);4-5,7H,1-3H3/q+1
• InChIKey: MSSRDHQVVKMOGD-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 180.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	3.32
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-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxypropanoate?

The IUPAC name of 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxypropanoate (CID 166551778) is 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxypropanoate.

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

The canonical SMILES for 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxypropanoate is CC(C)OC(=O)C(C)O.CCCCCCOC(=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-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxypropanoate?

The InChIKey is MSSRDHQVVKMOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O4P.C6H12O3/c1-5-6-7-8-9-28-18(26)19(3,4)24-30(27)13-29-14(2)10-25-12-23-15-16(20)21-11-22-17(15)25;1-4(2)9-6(8)5(3)7/h11-12,14H,5-10,13H2,1-4H3,(H,24,27)(H2,20,21,22);4-5,7H,1-3H3/q+1;.

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

1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxypropanoate has a molecular weight of 571.64 g/mol, XLogP of 3.32, 15 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-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxypropanoate is sourced from PubChem (CID 166551778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).