3-methyl-7-[(2R)-2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-8-pyrrolidin-1-ylpurine-2,6-dione

C17H23N7O2S2 — CID 40615043

About 3-methyl-7-[(2R)-2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-8-pyrrolidin-1-ylpurine-2,6-dione

3-methyl-7-[(2R)-2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-8-pyrrolidin-1-ylpurine-2,6-dione (PubChem CID 40615043) has the molecular formula C17H23N7O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 3-methyl-7-[(2R)-2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-8-pyrrolidin-1-ylpurine-2,6-dione.

Molecular Properties

• Compound Name: 3-methyl-7-[(2R)-2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-8-pyrrolidin-1-ylpurine-2,6-dione
• PubChem CID: 40615043
• Molecular Formula: C17H23N7O2S2
• Molecular Weight: 421.55 g/mol
• Exact Mass: 421.14
• IUPAC Name: 3-methyl-7-[(2R)-2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-8-pyrrolidin-1-ylpurine-2,6-dione
• SMILES: Cc1nnc(SC[C@H](C)Cn2c(N3CCCC3)nc3c2c(=O)[nH]c(=O)n3C)s1
• InChI: InChI=1S/C17H23N7O2S2/c1-10(9-27-17-21-20-11(2)28-17)8-24-12-13(22(3)16(26)19-14(12)25)18-15(24)23-6-4-5-7-23/h10H,4-9H2,1-3H3,(H,19,25,26)/t10-/m1/s1
• InChIKey: OFIBYDBFCPUWLS-SNVBAGLBSA-N
• XLogP: 1.61
• TPSA: 101.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.55
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-methyl-7-[(2R)-2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-8-pyrrolidin-1-ylpurine-2,6-dione (CID 40615043) is 3-methyl-7-[(2R)-2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-8-pyrrolidin-1-ylpurine-2,6-dione.

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

The canonical SMILES for 3-methyl-7-[(2R)-2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-8-pyrrolidin-1-ylpurine-2,6-dione is Cc1nnc(SC[C@H](C)Cn2c(N3CCCC3)nc3c2c(=O)[nH]c(=O)n3C)s1.

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

The InChIKey is OFIBYDBFCPUWLS-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H23N7O2S2/c1-10(9-27-17-21-20-11(2)28-17)8-24-12-13(22(3)16(26)19-14(12)25)18-15(24)23-6-4-5-7-23/h10H,4-9H2,1-3H3,(H,19,25,26)/t10-/m1/s1.

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

3-methyl-7-[(2R)-2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-8-pyrrolidin-1-ylpurine-2,6-dione has a molecular weight of 421.55 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-7-[(2R)-2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-8-pyrrolidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 40615043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).