bis(2-amino-3,7-dihydropurine-6-thione);3,7-dihydropurine-2-thione;3,7-dihydropurine-6-thione

C20H18N18S4 — CID 162128604

About bis(2-amino-3,7-dihydropurine-6-thione);3,7-dihydropurine-2-thione;3,7-dihydropurine-6-thione

bis(2-amino-3,7-dihydropurine-6-thione);3,7-dihydropurine-2-thione;3,7-dihydropurine-6-thione (PubChem CID 162128604) has the molecular formula C20H18N18S4 and a molecular weight of 638.76 g/mol. Its IUPAC name is bis(2-amino-3,7-dihydropurine-6-thione);3,7-dihydropurine-2-thione;3,7-dihydropurine-6-thione.

Molecular Properties

• Compound Name: bis(2-amino-3,7-dihydropurine-6-thione);3,7-dihydropurine-2-thione;3,7-dihydropurine-6-thione
• PubChem CID: 162128604
• Molecular Formula: C20H18N18S4
• Molecular Weight: 638.76 g/mol
• Exact Mass: 638.08
• IUPAC Name: bis(2-amino-3,7-dihydropurine-6-thione);3,7-dihydropurine-2-thione;3,7-dihydropurine-6-thione
• SMILES: Nc1nc(=S)c2[nH]cnc2[nH]1.Nc1nc(=S)c2[nH]cnc2[nH]1.S=c1nc[nH]c2nc[nH]c12.S=c1ncc2[nH]cnc2[nH]1
• InChI: InChI=1S/2C5H5N5S.2C5H4N4S/c2*6-5-9-3-2(4(11)10-5)7-1-8-3;10-5-3-4(7-1-6-3)8-2-9-5;10-5-6-1-3-4(9-5)8-2-7-3/h2*1H,(H4,6,7,8,9,10,11);2*1-2H,(H2,6,7,8,9,10)
• InChIKey: ZIJGICCIHYCPCR-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 281.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.76
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-3,7-dihydropurine-6-thione);3,7-dihydropurine-2-thione;3,7-dihydropurine-6-thione?

The IUPAC name of bis(2-amino-3,7-dihydropurine-6-thione);3,7-dihydropurine-2-thione;3,7-dihydropurine-6-thione (CID 162128604) is bis(2-amino-3,7-dihydropurine-6-thione);3,7-dihydropurine-2-thione;3,7-dihydropurine-6-thione.

What is the SMILES notation for bis(2-amino-3,7-dihydropurine-6-thione);3,7-dihydropurine-2-thione;3,7-dihydropurine-6-thione?

The canonical SMILES for bis(2-amino-3,7-dihydropurine-6-thione);3,7-dihydropurine-2-thione;3,7-dihydropurine-6-thione is Nc1nc(=S)c2[nH]cnc2[nH]1.Nc1nc(=S)c2[nH]cnc2[nH]1.S=c1nc[nH]c2nc[nH]c12.S=c1ncc2[nH]cnc2[nH]1.

What is the InChIKey of bis(2-amino-3,7-dihydropurine-6-thione);3,7-dihydropurine-2-thione;3,7-dihydropurine-6-thione?

The InChIKey is ZIJGICCIHYCPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5N5S.2C5H4N4S/c2*6-5-9-3-2(4(11)10-5)7-1-8-3;10-5-3-4(7-1-6-3)8-2-9-5;10-5-6-1-3-4(9-5)8-2-7-3/h2*1H,(H4,6,7,8,9,10,11);2*1-2H,(H2,6,7,8,9,10).

What are the key properties of bis(2-amino-3,7-dihydropurine-6-thione);3,7-dihydropurine-2-thione;3,7-dihydropurine-6-thione?

bis(2-amino-3,7-dihydropurine-6-thione);3,7-dihydropurine-2-thione;3,7-dihydropurine-6-thione has a molecular weight of 638.76 g/mol, XLogP of 3.23, 0 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-amino-3,7-dihydropurine-6-thione);3,7-dihydropurine-2-thione;3,7-dihydropurine-6-thione is sourced from PubChem (CID 162128604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).