1,3,7-trimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione

C15H23N6O3S+ — CID 7116816

IUPAC1,3,7-trimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCC(=O)N3CC[NH+](C)CC3)n2C)n(C)c1=O
InChIInChI=1S/C15H22N6O3S/c1-17-5-7-21(8-6-17)10(22)9-25-14-16-12-11(18(14)2)13(23)20(4)15(24)19(12)3/h5-9H2,1-4H3/p+1
InChIKeyOTQAIUGELSIYTP-UHFFFAOYSA-O
MW367.46 g/mol
LogP-2.58
Rot. Bonds3

About 1,3,7-trimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione

1,3,7-trimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione (PubChem CID 7116816) has the molecular formula C15H23N6O3S+ and a molecular weight of 367.46 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione
PubChem CID7116816
Molecular FormulaC15H23N6O3S+
Molecular Weight367.46 g/mol
Exact Mass367.15
IUPAC Name1,3,7-trimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCC(=O)N3CC[NH+](C)CC3)n2C)n(C)c1=O
InChIInChI=1S/C15H22N6O3S/c1-17-5-7-21(8-6-17)10(22)9-25-14-16-12-11(18(14)2)13(23)20(4)15(24)19(12)3/h5-9H2,1-4H3/p+1
InChIKeyOTQAIUGELSIYTP-UHFFFAOYSA-O
XLogP-2.58
TPSA86.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 5-2.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1,3,7-trimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione with MolForge

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Related Compounds

8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione
CID 1172271
2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 567556
7-ethyl-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 3186650
1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione
CID 2967214
1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione
CID 3573251
1,3,7-trimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6950434
8-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione
CID 7116813
8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione
CID 22994
1,3,7-trimethyl-8-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione
CID 7116814
1-ethyl-3,7-dimethyl-8-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylpurine-2,6-dione
CID 1143420
8-(3-aminopropylsulfanyl)-1,3,7-trimethylpurine-2,6-dione;hydrochloride
CID 131700942
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanylpurine-2,6-dione
CID 1083160

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione (CID 7116816) is 1,3,7-trimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione is Cn1c(=O)c2c(nc(SCC(=O)N3CC[NH+](C)CC3)n2C)n(C)c1=O.
What is the InChIKey of 1,3,7-trimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione?
The InChIKey is OTQAIUGELSIYTP-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H22N6O3S/c1-17-5-7-21(8-6-17)10(22)9-25-14-16-12-11(18(14)2)13(23)20(4)15(24)19(12)3/h5-9H2,1-4H3/p+1.
What are the key properties of 1,3,7-trimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione?
1,3,7-trimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione has a molecular weight of 367.46 g/mol, XLogP of -2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione is sourced from PubChem (CID 7116816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).