7-[4-[[7-[(6-aminooxyoxan-3-yl)methyl]-6-(cyclohexylamino)purin-2-yl]amino]phenoxy]heptanoic acid

C30H43N7O5 — CID 134260815

About 7-[4-[[7-[(6-aminooxyoxan-3-yl)methyl]-6-(cyclohexylamino)purin-2-yl]amino]phenoxy]heptanoic acid

7-[4-[[7-[(6-aminooxyoxan-3-yl)methyl]-6-(cyclohexylamino)purin-2-yl]amino]phenoxy]heptanoic acid (PubChem CID 134260815) has the molecular formula C30H43N7O5 and a molecular weight of 581.72 g/mol. Its IUPAC name is 7-[4-[[7-[(6-aminooxyoxan-3-yl)methyl]-6-(cyclohexylamino)purin-2-yl]amino]phenoxy]heptanoic acid.

Molecular Properties

• Compound Name: 7-[4-[[7-[(6-aminooxyoxan-3-yl)methyl]-6-(cyclohexylamino)purin-2-yl]amino]phenoxy]heptanoic acid
• PubChem CID: 134260815
• Molecular Formula: C30H43N7O5
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.33
• IUPAC Name: 7-[4-[[7-[(6-aminooxyoxan-3-yl)methyl]-6-(cyclohexylamino)purin-2-yl]amino]phenoxy]heptanoic acid
• SMILES: NOC1CCC(Cn2cnc3nc(Nc4ccc(OCCCCCCC(=O)O)cc4)nc(NC4CCCCC4)c32)CO1
• InChI: InChI=1S/C30H43N7O5/c31-42-26-16-11-21(19-41-26)18-37-20-32-28-27(37)29(33-22-8-4-3-5-9-22)36-30(35-28)34-23-12-14-24(15-13-23)40-17-7-2-1-6-10-25(38)39/h12-15,20-22,26H,1-11,16-19,31H2,(H,38,39)(H2,33,34,35,36)
• InChIKey: HDAJKZIUDFXMFU-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 158.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[7-[(6-aminooxyoxan-3-yl)methyl]-6-(cyclohexylamino)purin-2-yl]amino]phenoxy]heptanoic acid?

The IUPAC name of 7-[4-[[7-[(6-aminooxyoxan-3-yl)methyl]-6-(cyclohexylamino)purin-2-yl]amino]phenoxy]heptanoic acid (CID 134260815) is 7-[4-[[7-[(6-aminooxyoxan-3-yl)methyl]-6-(cyclohexylamino)purin-2-yl]amino]phenoxy]heptanoic acid.

What is the SMILES notation for 7-[4-[[7-[(6-aminooxyoxan-3-yl)methyl]-6-(cyclohexylamino)purin-2-yl]amino]phenoxy]heptanoic acid?

The canonical SMILES for 7-[4-[[7-[(6-aminooxyoxan-3-yl)methyl]-6-(cyclohexylamino)purin-2-yl]amino]phenoxy]heptanoic acid is NOC1CCC(Cn2cnc3nc(Nc4ccc(OCCCCCCC(=O)O)cc4)nc(NC4CCCCC4)c32)CO1.

What is the InChIKey of 7-[4-[[7-[(6-aminooxyoxan-3-yl)methyl]-6-(cyclohexylamino)purin-2-yl]amino]phenoxy]heptanoic acid?

The InChIKey is HDAJKZIUDFXMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N7O5/c31-42-26-16-11-21(19-41-26)18-37-20-32-28-27(37)29(33-22-8-4-3-5-9-22)36-30(35-28)34-23-12-14-24(15-13-23)40-17-7-2-1-6-10-25(38)39/h12-15,20-22,26H,1-11,16-19,31H2,(H,38,39)(H2,33,34,35,36).

What are the key properties of 7-[4-[[7-[(6-aminooxyoxan-3-yl)methyl]-6-(cyclohexylamino)purin-2-yl]amino]phenoxy]heptanoic acid?

7-[4-[[7-[(6-aminooxyoxan-3-yl)methyl]-6-(cyclohexylamino)purin-2-yl]amino]phenoxy]heptanoic acid has a molecular weight of 581.72 g/mol, XLogP of 5.37, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[7-[(6-aminooxyoxan-3-yl)methyl]-6-(cyclohexylamino)purin-2-yl]amino]phenoxy]heptanoic acid is sourced from PubChem (CID 134260815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).