[[5-[6-[6-(cyclooctylamino)hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methylperoxy)phosphoryl] methoxy phosphate

C26H47N6O15P3 — CID 154971231

About [[5-[6-[6-(cyclooctylamino)hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methylperoxy)phosphoryl] methoxy phosphate

[[5-[6-[6-(cyclooctylamino)hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methylperoxy)phosphoryl] methoxy phosphate (PubChem CID 154971231) has the molecular formula C26H47N6O15P3 and a molecular weight of 776.61 g/mol. Its IUPAC name is [[5-[6-[6-(cyclooctylamino)hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methylperoxy)phosphoryl] methoxy phosphate.

Molecular Properties

• Compound Name: [[5-[6-[6-(cyclooctylamino)hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methylperoxy)phosphoryl] methoxy phosphate
• PubChem CID: 154971231
• Molecular Formula: C26H47N6O15P3
• Molecular Weight: 776.61 g/mol
• Exact Mass: 776.23
• IUPAC Name: [[5-[6-[6-(cyclooctylamino)hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methylperoxy)phosphoryl] methoxy phosphate
• SMILES: COOP(=O)(O)OP(=O)(OOC)OP(=O)(O)OCC1OC(n2cnc3c(NCCCCCCNC4CCCCCCC4)ncnc32)C(O)C1O
• InChI: InChI=1S/C26H47N6O15P3/c1-40-44-49(37,38)47-50(39,45-41-2)46-48(35,36)42-16-20-22(33)23(34)26(43-20)32-18-31-21-24(29-17-30-25(21)32)28-15-11-7-6-10-14-27-19-12-8-4-3-5-9-13-19/h17-20,22-23,26-27,33-34H,3-16H2,1-2H3,(H,35,36)(H,37,38)(H,28,29,30)
• InChIKey: LOBKFKQMSLNTHR-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 273.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.61
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-[6-[6-(cyclooctylamino)hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methylperoxy)phosphoryl] methoxy phosphate?

The IUPAC name of [[5-[6-[6-(cyclooctylamino)hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methylperoxy)phosphoryl] methoxy phosphate (CID 154971231) is [[5-[6-[6-(cyclooctylamino)hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methylperoxy)phosphoryl] methoxy phosphate.

What is the SMILES notation for [[5-[6-[6-(cyclooctylamino)hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methylperoxy)phosphoryl] methoxy phosphate?

The canonical SMILES for [[5-[6-[6-(cyclooctylamino)hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methylperoxy)phosphoryl] methoxy phosphate is COOP(=O)(O)OP(=O)(OOC)OP(=O)(O)OCC1OC(n2cnc3c(NCCCCCCNC4CCCCCCC4)ncnc32)C(O)C1O.

What is the InChIKey of [[5-[6-[6-(cyclooctylamino)hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methylperoxy)phosphoryl] methoxy phosphate?

The InChIKey is LOBKFKQMSLNTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N6O15P3/c1-40-44-49(37,38)47-50(39,45-41-2)46-48(35,36)42-16-20-22(33)23(34)26(43-20)32-18-31-21-24(29-17-30-25(21)32)28-15-11-7-6-10-14-27-19-12-8-4-3-5-9-13-19/h17-20,22-23,26-27,33-34H,3-16H2,1-2H3,(H,35,36)(H,37,38)(H,28,29,30).

What are the key properties of [[5-[6-[6-(cyclooctylamino)hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methylperoxy)phosphoryl] methoxy phosphate?

[[5-[6-[6-(cyclooctylamino)hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methylperoxy)phosphoryl] methoxy phosphate has a molecular weight of 776.61 g/mol, XLogP of 3.63, 21 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[6-[6-(cyclooctylamino)hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methylperoxy)phosphoryl] methoxy phosphate is sourced from PubChem (CID 154971231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).