3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione

C18H25N8O2S+ — CID 7008372

IUPAC3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CC[NH+](C)CC1)n2CCCSc1ncccn1
InChIInChI=1S/C18H24N8O2S/c1-23-8-10-25(11-9-23)17-21-14-13(15(27)22-18(28)24(14)2)26(17)7-4-12-29-16-19-5-3-6-20-16/h3,5-6H,4,7-12H2,1-2H3,(H,22,27,28)/p+1
InChIKeyKMHLYRJSKVIOFC-UHFFFAOYSA-O
MW417.52 g/mol
LogP-1.27
Rot. Bonds6

About 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione

3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione (PubChem CID 7008372) has the molecular formula C18H25N8O2S+ and a molecular weight of 417.52 g/mol. Its IUPAC name is 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
PubChem CID7008372
Molecular FormulaC18H25N8O2S+
Molecular Weight417.52 g/mol
Exact Mass417.18
IUPAC Name3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CC[NH+](C)CC1)n2CCCSc1ncccn1
InChIInChI=1S/C18H24N8O2S/c1-23-8-10-25(11-9-23)17-21-14-13(15(27)22-18(28)24(14)2)26(17)7-4-12-29-16-19-5-3-6-20-16/h3,5-6H,4,7-12H2,1-2H3,(H,22,27,28)/p+1
InChIKeyKMHLYRJSKVIOFC-UHFFFAOYSA-O
XLogP-1.27
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 5-1.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione with MolForge

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Related Compounds

8-(4-benzylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
CID 4283087
7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958477
8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
CID 4310241
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
7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958478
8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione
CID 41106130
3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanylpropyl)-8-morpholin-4-ylpurine-2,6-dione
CID 44893581
7-[2-(azepan-1-ium-1-yl)ethyl]-8-(azepan-1-yl)-3-methylpurine-2,6-dione
CID 6965336
3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(1R)-1-phenylethyl]purine-2,6-dione
CID 6964323
7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7332810

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione?
The IUPAC name of 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione (CID 7008372) is 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CC[NH+](C)CC1)n2CCCSc1ncccn1.
What is the InChIKey of 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione?
The InChIKey is KMHLYRJSKVIOFC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N8O2S/c1-23-8-10-25(11-9-23)17-21-14-13(15(27)22-18(28)24(14)2)26(17)7-4-12-29-16-19-5-3-6-20-16/h3,5-6H,4,7-12H2,1-2H3,(H,22,27,28)/p+1.
What are the key properties of 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione?
3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione has a molecular weight of 417.52 g/mol, XLogP of -1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione is sourced from PubChem (CID 7008372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).