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

C18H25N7O2S2 — CID 40622543

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

1,3-dimethyl-8-[(3R)-3-methylpiperidin-1-yl]-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione (PubChem CID 40622543) has the molecular formula C18H25N7O2S2 and a molecular weight of 435.58 g/mol. Its IUPAC name is 1,3-dimethyl-8-[(3R)-3-methylpiperidin-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-[(3R)-3-methylpiperidin-1-yl]-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
• PubChem CID: 40622543
• Molecular Formula: C18H25N7O2S2
• Molecular Weight: 435.58 g/mol
• Exact Mass: 435.15
• IUPAC Name: 1,3-dimethyl-8-[(3R)-3-methylpiperidin-1-yl]-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
• SMILES: Cc1nnc(SCCn2c(N3CCC[C@@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)s1
• InChI: InChI=1S/C18H25N7O2S2/c1-11-6-5-7-24(10-11)16-19-14-13(15(26)23(4)18(27)22(14)3)25(16)8-9-28-17-21-20-12(2)29-17/h11H,5-10H2,1-4H3/t11-/m1/s1
• InChIKey: VXJNXUCRGATLNC-LLVKDONJSA-N
• XLogP: 1.62
• 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	1.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[(3R)-3-methylpiperidin-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-[(3R)-3-methylpiperidin-1-yl]-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione (CID 40622543) is 1,3-dimethyl-8-[(3R)-3-methylpiperidin-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-[(3R)-3-methylpiperidin-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-[(3R)-3-methylpiperidin-1-yl]-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione is Cc1nnc(SCCn2c(N3CCC[C@@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)s1.

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

The InChIKey is VXJNXUCRGATLNC-LLVKDONJSA-N. The full InChI is InChI=1S/C18H25N7O2S2/c1-11-6-5-7-24(10-11)16-19-14-13(15(26)23(4)18(27)22(14)3)25(16)8-9-28-17-21-20-12(2)29-17/h11H,5-10H2,1-4H3/t11-/m1/s1.

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

1,3-dimethyl-8-[(3R)-3-methylpiperidin-1-yl]-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 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-8-[(3R)-3-methylpiperidin-1-yl]-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione is sourced from PubChem (CID 40622543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).