9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(7H-purin-6-ylsulfanyl)ethyl]purine-6-thione

C17H18N8O4S2 — CID 3304095

About 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(7H-purin-6-ylsulfanyl)ethyl]purine-6-thione

9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(7H-purin-6-ylsulfanyl)ethyl]purine-6-thione (PubChem CID 3304095) has the molecular formula C17H18N8O4S2 and a molecular weight of 462.52 g/mol. Its IUPAC name is 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(7H-purin-6-ylsulfanyl)ethyl]purine-6-thione.

Molecular Properties

• Compound Name: 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(7H-purin-6-ylsulfanyl)ethyl]purine-6-thione
• PubChem CID: 3304095
• Molecular Formula: C17H18N8O4S2
• Molecular Weight: 462.52 g/mol
• Exact Mass: 462.09
• IUPAC Name: 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(7H-purin-6-ylsulfanyl)ethyl]purine-6-thione
• SMILES: OCC1OC(n2cnc3c(=S)n(CCSc4ncnc5nc[nH]c45)cnc32)C(O)C1O
• InChI: InChI=1S/C17H18N8O4S2/c26-3-8-11(27)12(28)16(29-8)25-7-22-10-14(25)23-6-24(17(10)30)1-2-31-15-9-13(19-4-18-9)20-5-21-15/h4-8,11-12,16,26-28H,1-3H2,(H,18,19,20,21)
• InChIKey: IVDOAYYTCCRBPI-UHFFFAOYSA-N
• XLogP: 0.03
• TPSA: 160.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.52
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(7H-purin-6-ylsulfanyl)ethyl]purine-6-thione?

The IUPAC name of 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(7H-purin-6-ylsulfanyl)ethyl]purine-6-thione (CID 3304095) is 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(7H-purin-6-ylsulfanyl)ethyl]purine-6-thione.

What is the SMILES notation for 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(7H-purin-6-ylsulfanyl)ethyl]purine-6-thione?

The canonical SMILES for 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(7H-purin-6-ylsulfanyl)ethyl]purine-6-thione is OCC1OC(n2cnc3c(=S)n(CCSc4ncnc5nc[nH]c45)cnc32)C(O)C1O.

What is the InChIKey of 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(7H-purin-6-ylsulfanyl)ethyl]purine-6-thione?

The InChIKey is IVDOAYYTCCRBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O4S2/c26-3-8-11(27)12(28)16(29-8)25-7-22-10-14(25)23-6-24(17(10)30)1-2-31-15-9-13(19-4-18-9)20-5-21-15/h4-8,11-12,16,26-28H,1-3H2,(H,18,19,20,21).

What are the key properties of 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(7H-purin-6-ylsulfanyl)ethyl]purine-6-thione?

9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(7H-purin-6-ylsulfanyl)ethyl]purine-6-thione has a molecular weight of 462.52 g/mol, XLogP of 0.03, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(7H-purin-6-ylsulfanyl)ethyl]purine-6-thione is sourced from PubChem (CID 3304095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).