6-[6-amino-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]sulfanyl-5-iodo-2,3-dihydroindene-1-thione

C20H23IN6S2 — CID 122668054

About 6-[6-amino-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]sulfanyl-5-iodo-2,3-dihydroindene-1-thione

6-[6-amino-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]sulfanyl-5-iodo-2,3-dihydroindene-1-thione (PubChem CID 122668054) has the molecular formula C20H23IN6S2 and a molecular weight of 538.48 g/mol. Its IUPAC name is 6-[6-amino-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]sulfanyl-5-iodo-2,3-dihydroindene-1-thione.

Molecular Properties

• Compound Name: 6-[6-amino-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]sulfanyl-5-iodo-2,3-dihydroindene-1-thione
• PubChem CID: 122668054
• Molecular Formula: C20H23IN6S2
• Molecular Weight: 538.48 g/mol
• Exact Mass: 538.05
• IUPAC Name: 6-[6-amino-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]sulfanyl-5-iodo-2,3-dihydroindene-1-thione
• SMILES: CC(C)CNCCn1c(Sc2cc3c(cc2I)CCC3=S)nc2c(N)ncnc21
• InChI: InChI=1S/C20H23IN6S2/c1-11(2)9-23-5-6-27-19-17(18(22)24-10-25-19)26-20(27)29-16-8-13-12(7-14(16)21)3-4-15(13)28/h7-8,10-11,23H,3-6,9H2,1-2H3,(H2,22,24,25)
• InChIKey: GYNZCMPPAAIVND-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 81.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.48
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[6-amino-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]sulfanyl-5-iodo-2,3-dihydroindene-1-thione?

The IUPAC name of 6-[6-amino-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]sulfanyl-5-iodo-2,3-dihydroindene-1-thione (CID 122668054) is 6-[6-amino-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]sulfanyl-5-iodo-2,3-dihydroindene-1-thione.

What is the SMILES notation for 6-[6-amino-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]sulfanyl-5-iodo-2,3-dihydroindene-1-thione?

The canonical SMILES for 6-[6-amino-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]sulfanyl-5-iodo-2,3-dihydroindene-1-thione is CC(C)CNCCn1c(Sc2cc3c(cc2I)CCC3=S)nc2c(N)ncnc21.

What is the InChIKey of 6-[6-amino-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]sulfanyl-5-iodo-2,3-dihydroindene-1-thione?

The InChIKey is GYNZCMPPAAIVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23IN6S2/c1-11(2)9-23-5-6-27-19-17(18(22)24-10-25-19)26-20(27)29-16-8-13-12(7-14(16)21)3-4-15(13)28/h7-8,10-11,23H,3-6,9H2,1-2H3,(H2,22,24,25).

What are the key properties of 6-[6-amino-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]sulfanyl-5-iodo-2,3-dihydroindene-1-thione?

6-[6-amino-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]sulfanyl-5-iodo-2,3-dihydroindene-1-thione has a molecular weight of 538.48 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-amino-9-[2-(2-methylpropylamino)ethyl]purin-8-yl]sulfanyl-5-iodo-2,3-dihydroindene-1-thione is sourced from PubChem (CID 122668054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).