4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]piperidine-1-carboxylic acid

C16H23BrN6O3 — CID 143428565

IUPAC4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]piperidine-1-carboxylic acid
SMILESCCCCOc1nc(N)c2nc(Br)n(CC3CCN(C(=O)O)CC3)c2n1
InChIInChI=1S/C16H23BrN6O3/c1-2-3-8-26-15-20-12(18)11-13(21-15)23(14(17)19-11)9-10-4-6-22(7-5-10)16(24)25/h10H,2-9H2,1H3,(H,24,25)(H2,18,20,21)
InChIKeyGVRBUXDMGRZBQD-UHFFFAOYSA-N
MW427.30 g/mol
LogP2.74
Rot. Bonds6

About 4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]piperidine-1-carboxylic acid

4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]piperidine-1-carboxylic acid (PubChem CID 143428565) has the molecular formula C16H23BrN6O3 and a molecular weight of 427.30 g/mol. Its IUPAC name is 4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]piperidine-1-carboxylic acid
PubChem CID143428565
Molecular FormulaC16H23BrN6O3
Molecular Weight427.30 g/mol
Exact Mass426.10
IUPAC Name4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]piperidine-1-carboxylic acid
SMILESCCCCOc1nc(N)c2nc(Br)n(CC3CCN(C(=O)O)CC3)c2n1
InChIInChI=1S/C16H23BrN6O3/c1-2-3-8-26-15-20-12(18)11-13(21-15)23(14(17)19-11)9-10-4-6-22(7-5-10)16(24)25/h10H,2-9H2,1H3,(H,24,25)(H2,18,20,21)
InChIKeyGVRBUXDMGRZBQD-UHFFFAOYSA-N
XLogP2.74
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]piperidine-1-carboxylic acid (CID 143428565) is 4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]piperidine-1-carboxylic acid is CCCCOc1nc(N)c2nc(Br)n(CC3CCN(C(=O)O)CC3)c2n1.
What is the InChIKey of 4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]piperidine-1-carboxylic acid?
The InChIKey is GVRBUXDMGRZBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN6O3/c1-2-3-8-26-15-20-12(18)11-13(21-15)23(14(17)19-11)9-10-4-6-22(7-5-10)16(24)25/h10H,2-9H2,1H3,(H,24,25)(H2,18,20,21).
What are the key properties of 4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]piperidine-1-carboxylic acid?
4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]piperidine-1-carboxylic acid has a molecular weight of 427.30 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 143428565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).