ethyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]sulfanium

C18H26N7OS+ — CID 144626748

About ethyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]sulfanium

ethyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]sulfanium (PubChem CID 144626748) has the molecular formula C18H26N7OS+ and a molecular weight of 388.52 g/mol. Its IUPAC name is ethyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]sulfanium.

Molecular Properties

• Compound Name: ethyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]sulfanium
• PubChem CID: 144626748
• Molecular Formula: C18H26N7OS+
• Molecular Weight: 388.52 g/mol
• Exact Mass: 388.19
• IUPAC Name: ethyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]sulfanium
• SMILES: CC[SH+]N1CC[C@H](Oc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1
• InChI: InChI=1S/C18H25N7OS/c1-5-25-12(3)14(9-21-25)16-22-15-17(23(16)4)19-11-20-18(15)26-13-7-8-24(10-13)27-6-2/h9,11,13H,5-8,10H2,1-4H3/p+1/t13-/m0/s1
• InChIKey: GSLAQDMDBSKXPQ-ZDUSSCGKSA-O
• XLogP: 1.76
• TPSA: 73.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.52
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]sulfanium?

The IUPAC name of ethyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]sulfanium (CID 144626748) is ethyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]sulfanium.

What is the SMILES notation for ethyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]sulfanium?

The canonical SMILES for ethyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]sulfanium is CC[SH+]N1CC[C@H](Oc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1.

What is the InChIKey of ethyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]sulfanium?

The InChIKey is GSLAQDMDBSKXPQ-ZDUSSCGKSA-O. The full InChI is InChI=1S/C18H25N7OS/c1-5-25-12(3)14(9-21-25)16-22-15-17(23(16)4)19-11-20-18(15)26-13-7-8-24(10-13)27-6-2/h9,11,13H,5-8,10H2,1-4H3/p+1/t13-/m0/s1.

What are the key properties of ethyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]sulfanium?

ethyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]sulfanium has a molecular weight of 388.52 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]sulfanium is sourced from PubChem (CID 144626748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).