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

C18H25N7O2S2 — CID 1092011

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

8-(azepan-1-yl)-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione (PubChem CID 1092011) has the molecular formula C18H25N7O2S2 and a molecular weight of 435.58 g/mol. Its IUPAC name is 8-(azepan-1-yl)-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-(azepan-1-yl)-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
• PubChem CID: 1092011
• Molecular Formula: C18H25N7O2S2
• Molecular Weight: 435.58 g/mol
• Exact Mass: 435.15
• IUPAC Name: 8-(azepan-1-yl)-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
• SMILES: Cc1nnc(SCCn2c(N3CCCCCC3)nc3c2c(=O)n(C)c(=O)n3C)s1
• InChI: InChI=1S/C18H25N7O2S2/c1-12-20-21-17(29-12)28-11-10-25-13-14(22(2)18(27)23(3)15(13)26)19-16(25)24-8-6-4-5-7-9-24/h4-11H2,1-3H3
• InChIKey: NIWRXFOVBACSPW-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 90.84 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.58
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 8-(azepan-1-yl)-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione (CID 1092011) is 8-(azepan-1-yl)-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione.

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

The canonical SMILES for 8-(azepan-1-yl)-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione is Cc1nnc(SCCn2c(N3CCCCCC3)nc3c2c(=O)n(C)c(=O)n3C)s1.

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

The InChIKey is NIWRXFOVBACSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O2S2/c1-12-20-21-17(29-12)28-11-10-25-13-14(22(2)18(27)23(3)15(13)26)19-16(25)24-8-6-4-5-7-9-24/h4-11H2,1-3H3.

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

8-(azepan-1-yl)-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione has a molecular weight of 435.58 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(azepan-1-yl)-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione is sourced from PubChem (CID 1092011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).