[4-aminobutoxy(octadecyl)phosphoryl] [[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C36H66N7O9P3 — CID 176514113

About [4-aminobutoxy(octadecyl)phosphoryl] [[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

[4-aminobutoxy(octadecyl)phosphoryl] [[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 176514113) has the molecular formula C36H66N7O9P3 and a molecular weight of 833.89 g/mol. Its IUPAC name is [4-aminobutoxy(octadecyl)phosphoryl] [[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [4-aminobutoxy(octadecyl)phosphoryl] [[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 176514113
• Molecular Formula: C36H66N7O9P3
• Molecular Weight: 833.89 g/mol
• Exact Mass: 833.41
• IUPAC Name: [4-aminobutoxy(octadecyl)phosphoryl] [[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCP(=O)(OCCCCN)OP(=O)(O)OP(=O)(O)OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1
• InChI: InChI=1S/C36H66N7O9P3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-53(44,49-25-18-17-24-37)51-55(47,48)52-54(45,46)50-28-30-20-23-32(27-30)43-29-39-33-34(40-31-21-22-31)41-36(38)42-35(33)43/h20,23,29-32H,2-19,21-22,24-28,37H2,1H3,(H,45,46)(H,47,48)(H3,38,40,41,42)/t30-,32+,53?/m1/s1
• InChIKey: TXKGAPDYLMZNHR-RBYYZGOHSA-N
• XLogP: 9.56
• TPSA: 236.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.89
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-aminobutoxy(octadecyl)phosphoryl] [[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [4-aminobutoxy(octadecyl)phosphoryl] [[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 176514113) is [4-aminobutoxy(octadecyl)phosphoryl] [[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [4-aminobutoxy(octadecyl)phosphoryl] [[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [4-aminobutoxy(octadecyl)phosphoryl] [[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCP(=O)(OCCCCN)OP(=O)(O)OP(=O)(O)OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1.

What is the InChIKey of [4-aminobutoxy(octadecyl)phosphoryl] [[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is TXKGAPDYLMZNHR-RBYYZGOHSA-N. The full InChI is InChI=1S/C36H66N7O9P3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-53(44,49-25-18-17-24-37)51-55(47,48)52-54(45,46)50-28-30-20-23-32(27-30)43-29-39-33-34(40-31-21-22-31)41-36(38)42-35(33)43/h20,23,29-32H,2-19,21-22,24-28,37H2,1H3,(H,45,46)(H,47,48)(H3,38,40,41,42)/t30-,32+,53?/m1/s1.

What are the key properties of [4-aminobutoxy(octadecyl)phosphoryl] [[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

[4-aminobutoxy(octadecyl)phosphoryl] [[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 833.89 g/mol, XLogP of 9.56, 32 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-aminobutoxy(octadecyl)phosphoryl] [[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 176514113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).