7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanoic acid

C23H29N5O4 — CID 162662873

IUPAC7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanoic acid
SMILESO=C(O)CCCCCCn1cnc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc21
InChIInChI=1S/C23H29N5O4/c29-15-17-6-5-7-18(14-17)21-25-22(27-10-12-32-13-11-27)20-23(26-21)28(16-24-20)9-4-2-1-3-8-19(30)31/h5-7,14,16,29H,1-4,8-13,15H2,(H,30,31)
InChIKeyQDHACRPHGWLBQG-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.86
Rot. Bonds10

About 7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanoic acid

7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanoic acid (PubChem CID 162662873) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is 7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanoic acid
PubChem CID162662873
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanoic acid
SMILESO=C(O)CCCCCCn1cnc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc21
InChIInChI=1S/C23H29N5O4/c29-15-17-6-5-7-18(14-17)21-25-22(27-10-12-32-13-11-27)20-23(26-21)28(16-24-20)9-4-2-1-3-8-19(30)31/h5-7,14,16,29H,1-4,8-13,15H2,(H,30,31)
InChIKeyQDHACRPHGWLBQG-UHFFFAOYSA-N
XLogP2.86
TPSA113.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanoic acid?
The IUPAC name of 7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanoic acid (CID 162662873) is 7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanoic acid.
What is the SMILES notation for 7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanoic acid?
The canonical SMILES for 7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanoic acid is O=C(O)CCCCCCn1cnc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc21.
What is the InChIKey of 7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanoic acid?
The InChIKey is QDHACRPHGWLBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c29-15-17-6-5-7-18(14-17)21-25-22(27-10-12-32-13-11-27)20-23(26-21)28(16-24-20)9-4-2-1-3-8-19(30)31/h5-7,14,16,29H,1-4,8-13,15H2,(H,30,31).
What are the key properties of 7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanoic acid?
7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanoic acid has a molecular weight of 439.52 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanoic acid is sourced from PubChem (CID 162662873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).