3-methyl-7-pentyl-8-piperazin-4-ium-1-ylpurine-2,6-dione

C15H25N6O2+ — CID 6999623

IUPAC3-methyl-7-pentyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
SMILESCCCCCn1c(N2CC[NH2+]CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C15H24N6O2/c1-3-4-5-8-21-11-12(19(2)15(23)18-13(11)22)17-14(21)20-9-6-16-7-10-20/h16H,3-10H2,1-2H3,(H,18,22,23)/p+1
InChIKeyOUSLXRFGRYFMIR-UHFFFAOYSA-O
MW321.41 g/mol
LogP-1.00
Rot. Bonds5

About 3-methyl-7-pentyl-8-piperazin-4-ium-1-ylpurine-2,6-dione

3-methyl-7-pentyl-8-piperazin-4-ium-1-ylpurine-2,6-dione (PubChem CID 6999623) has the molecular formula C15H25N6O2+ and a molecular weight of 321.41 g/mol. Its IUPAC name is 3-methyl-7-pentyl-8-piperazin-4-ium-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-pentyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
PubChem CID6999623
Molecular FormulaC15H25N6O2+
Molecular Weight321.41 g/mol
Exact Mass321.20
IUPAC Name3-methyl-7-pentyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
SMILESCCCCCn1c(N2CC[NH2+]CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C15H24N6O2/c1-3-4-5-8-21-11-12(19(2)15(23)18-13(11)22)17-14(21)20-9-6-16-7-10-20/h16H,3-10H2,1-2H3,(H,18,22,23)/p+1
InChIKeyOUSLXRFGRYFMIR-UHFFFAOYSA-O
XLogP-1.00
TPSA92.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(4-ethylpiperazin-1-yl)-7-heptyl-3-methylpurine-2,6-dione
CID 3795266
3-methyl-8-morpholin-4-yl-7-nonylpurine-2,6-dione
CID 3065137
8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione
CID 66491456
8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 7023479
3-methyl-8-(3-methylpiperidin-1-yl)-7-pentylpurine-2,6-dione
CID 3996426
8-[4-(3-chlorophenyl)piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 663057
8-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentylpurine-2,6-dione
CID 16618706
3-methyl-8-(4-methylpiperidin-1-yl)-7-propylpurine-2,6-dione
CID 16812242
8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 666833
8-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 16618705
7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-pentylpiperazin-1-yl)purine-2,6-dione
CID 16624023
7-hexyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 16810633

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-pentyl-8-piperazin-4-ium-1-ylpurine-2,6-dione?
The IUPAC name of 3-methyl-7-pentyl-8-piperazin-4-ium-1-ylpurine-2,6-dione (CID 6999623) is 3-methyl-7-pentyl-8-piperazin-4-ium-1-ylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-pentyl-8-piperazin-4-ium-1-ylpurine-2,6-dione?
The canonical SMILES for 3-methyl-7-pentyl-8-piperazin-4-ium-1-ylpurine-2,6-dione is CCCCCn1c(N2CC[NH2+]CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-7-pentyl-8-piperazin-4-ium-1-ylpurine-2,6-dione?
The InChIKey is OUSLXRFGRYFMIR-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H24N6O2/c1-3-4-5-8-21-11-12(19(2)15(23)18-13(11)22)17-14(21)20-9-6-16-7-10-20/h16H,3-10H2,1-2H3,(H,18,22,23)/p+1.
What are the key properties of 3-methyl-7-pentyl-8-piperazin-4-ium-1-ylpurine-2,6-dione?
3-methyl-7-pentyl-8-piperazin-4-ium-1-ylpurine-2,6-dione has a molecular weight of 321.41 g/mol, XLogP of -1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-pentyl-8-piperazin-4-ium-1-ylpurine-2,6-dione is sourced from PubChem (CID 6999623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).