1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione

C17H25N8O2S2+ — CID 7005594

About 1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione

1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione (PubChem CID 7005594) has the molecular formula C17H25N8O2S2+ and a molecular weight of 437.58 g/mol. Its IUPAC name is 1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
• PubChem CID: 7005594
• Molecular Formula: C17H25N8O2S2+
• Molecular Weight: 437.58 g/mol
• Exact Mass: 437.15
• IUPAC Name: 1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
• SMILES: Cc1nnc(SCCn2c(N3CC[NH+](C)CC3)nc3c2c(=O)n(C)c(=O)n3C)s1
• InChI: InChI=1S/C17H24N8O2S2/c1-11-19-20-16(29-11)28-10-9-25-12-13(22(3)17(27)23(4)14(12)26)18-15(25)24-7-5-21(2)6-8-24/h5-10H2,1-4H3/p+1
• InChIKey: DPNGBYWOUWYEBH-UHFFFAOYSA-O
• XLogP: -1.28
• TPSA: 95.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.58
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione?

The IUPAC name of 1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione (CID 7005594) is 1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione.

What is the SMILES notation for 1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione?

The canonical SMILES for 1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione is Cc1nnc(SCCn2c(N3CC[NH+](C)CC3)nc3c2c(=O)n(C)c(=O)n3C)s1.

What is the InChIKey of 1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione?

The InChIKey is DPNGBYWOUWYEBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24N8O2S2/c1-11-19-20-16(29-11)28-10-9-25-12-13(22(3)17(27)23(4)14(12)26)18-15(25)24-7-5-21(2)6-8-24/h5-10H2,1-4H3/p+1.

What are the key properties of 1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione?

1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione has a molecular weight of 437.58 g/mol, XLogP of -1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione is sourced from PubChem (CID 7005594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).