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

C30H43N7O5 — CID 134260815

IUPAC7-[4-[[7-[(6-aminooxyoxan-3-yl)methyl]-6-(cyclohexylamino)purin-2-yl]amino]phenoxy]heptanoic acid
SMILESNOC1CCC(Cn2cnc3nc(Nc4ccc(OCCCCCCC(=O)O)cc4)nc(NC4CCCCC4)c32)CO1
InChIInChI=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)
InChIKeyHDAJKZIUDFXMFU-UHFFFAOYSA-N
MW581.72 g/mol
LogP5.37
Rot. Bonds15

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 Name7-[4-[[7-[(6-aminooxyoxan-3-yl)methyl]-6-(cyclohexylamino)purin-2-yl]amino]phenoxy]heptanoic acid
PubChem CID134260815
Molecular FormulaC30H43N7O5
Molecular Weight581.72 g/mol
Exact Mass581.33
IUPAC Name7-[4-[[7-[(6-aminooxyoxan-3-yl)methyl]-6-(cyclohexylamino)purin-2-yl]amino]phenoxy]heptanoic acid
SMILESNOC1CCC(Cn2cnc3nc(Nc4ccc(OCCCCCCC(=O)O)cc4)nc(NC4CCCCC4)c32)CO1
InChIInChI=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)
InChIKeyHDAJKZIUDFXMFU-UHFFFAOYSA-N
XLogP5.37
TPSA158.67 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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).