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

C18H25N7O2S2 — CID 6998161

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

8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione (PubChem CID 6998161) has the molecular formula C18H25N7O2S2 and a molecular weight of 435.58 g/mol. Its IUPAC name is 8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
• PubChem CID: 6998161
• Molecular Formula: C18H25N7O2S2
• Molecular Weight: 435.58 g/mol
• Exact Mass: 435.15
• IUPAC Name: 8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
• SMILES: Cc1nnc(SCCn2c(N3C[C@H](C)C[C@@H](C)C3)nc3c2c(=O)[nH]c(=O)n3C)s1
• InChI: InChI=1S/C18H25N7O2S2/c1-10-7-11(2)9-24(8-10)16-19-14-13(15(26)20-17(27)23(14)4)25(16)5-6-28-18-22-21-12(3)29-18/h10-11H,5-9H2,1-4H3,(H,20,26,27)/t10-,11-/m1/s1
• InChIKey: QHVSFWPACQAEFF-GHMZBOCLSA-N
• XLogP: 1.86
• TPSA: 101.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.58
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione (CID 6998161) is 8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione.

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

The canonical SMILES for 8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione is Cc1nnc(SCCn2c(N3C[C@H](C)C[C@@H](C)C3)nc3c2c(=O)[nH]c(=O)n3C)s1.

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

The InChIKey is QHVSFWPACQAEFF-GHMZBOCLSA-N. The full InChI is InChI=1S/C18H25N7O2S2/c1-10-7-11(2)9-24(8-10)16-19-14-13(15(26)20-17(27)23(14)4)25(16)5-6-28-18-22-21-12(3)29-18/h10-11H,5-9H2,1-4H3,(H,20,26,27)/t10-,11-/m1/s1.

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

8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-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 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione is sourced from PubChem (CID 6998161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).