7-[(2R)-butan-2-yl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione

C15H25N6O2+ — CID 6939531

IUPAC7-[(2R)-butan-2-yl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
SMILESCC[C@@H](C)n1c(N2CC[NH+](C)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C15H24N6O2/c1-5-10(2)21-11-12(19(4)15(23)17-13(11)22)16-14(21)20-8-6-18(3)7-9-20/h10H,5-9H2,1-4H3,(H,17,22,23)/p+1/t10-/m1/s1
InChIKeyISBCDRWCQCZASP-SNVBAGLBSA-O
MW321.41 g/mol
LogP-1.27
Rot. Bonds3

About 7-[(2R)-butan-2-yl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione

7-[(2R)-butan-2-yl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione (PubChem CID 6939531) has the molecular formula C15H25N6O2+ and a molecular weight of 321.41 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2R)-butan-2-yl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
PubChem CID6939531
Molecular FormulaC15H25N6O2+
Molecular Weight321.41 g/mol
Exact Mass321.20
IUPAC Name7-[(2R)-butan-2-yl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
SMILESCC[C@@H](C)n1c(N2CC[NH+](C)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C15H24N6O2/c1-5-10(2)21-11-12(19(4)15(23)17-13(11)22)16-14(21)20-8-6-18(3)7-9-20/h10H,5-9H2,1-4H3,(H,17,22,23)/p+1/t10-/m1/s1
InChIKeyISBCDRWCQCZASP-SNVBAGLBSA-O
XLogP-1.27
TPSA80.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 5-1.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[(2R)-butan-2-yl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione with MolForge

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Related Compounds

3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(1R)-1-phenylethyl]purine-2,6-dione
CID 6964323
8-(4-ethylpiperazin-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione
CID 3159065
8-amino-7-[(2R)-butan-2-yl]-3-methylpurine-2,6-dione
CID 776144
7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958477
7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7332810
7-[(4-fluorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7011422
7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7080041
7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7010840
3-methyl-7-[2-methyl-3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propyl]-8-piperidin-1-ylpurine-2,6-dione
CID 44967650
7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958478
3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
CID 7008372
7-[2-(azepan-1-ium-1-yl)ethyl]-8-(azepan-1-yl)-3-methylpurine-2,6-dione
CID 6965336

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-butan-2-yl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
The IUPAC name of 7-[(2R)-butan-2-yl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione (CID 6939531) is 7-[(2R)-butan-2-yl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione.
What is the SMILES notation for 7-[(2R)-butan-2-yl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
The canonical SMILES for 7-[(2R)-butan-2-yl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione is CC[C@@H](C)n1c(N2CC[NH+](C)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-[(2R)-butan-2-yl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
The InChIKey is ISBCDRWCQCZASP-SNVBAGLBSA-O. The full InChI is InChI=1S/C15H24N6O2/c1-5-10(2)21-11-12(19(4)15(23)17-13(11)22)16-14(21)20-8-6-18(3)7-9-20/h10H,5-9H2,1-4H3,(H,17,22,23)/p+1/t10-/m1/s1.
What are the key properties of 7-[(2R)-butan-2-yl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
7-[(2R)-butan-2-yl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione has a molecular weight of 321.41 g/mol, XLogP of -1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-butan-2-yl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione is sourced from PubChem (CID 6939531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).