6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexyl-tert-butylcarbamic acid

C26H36IN7O4S — CID 175285876

About 6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexyl-tert-butylcarbamic acid

6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexyl-tert-butylcarbamic acid (PubChem CID 175285876) has the molecular formula C26H36IN7O4S and a molecular weight of 669.59 g/mol. Its IUPAC name is 6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexyl-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: 6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexyl-tert-butylcarbamic acid
• PubChem CID: 175285876
• Molecular Formula: C26H36IN7O4S
• Molecular Weight: 669.59 g/mol
• Exact Mass: 669.16
• IUPAC Name: 6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexyl-tert-butylcarbamic acid
• SMILES: CC(C)(C)N(CCCCCCNCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21)C(=O)O
• InChI: InChI=1S/C26H36IN7O4S/c1-26(2,3)34(25(35)36)12-7-5-4-6-9-29-10-8-11-33-23-21(22(28)30-15-31-23)32-24(33)39-20-14-19-18(13-17(20)27)37-16-38-19/h13-15,29H,4-12,16H2,1-3H3,(H,35,36)(H2,28,30,31)
• InChIKey: AQDRZBXYIFQDTG-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 140.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.59
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexyl-tert-butylcarbamic acid?

The IUPAC name of 6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexyl-tert-butylcarbamic acid (CID 175285876) is 6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexyl-tert-butylcarbamic acid.

What is the SMILES notation for 6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexyl-tert-butylcarbamic acid?

The canonical SMILES for 6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexyl-tert-butylcarbamic acid is CC(C)(C)N(CCCCCCNCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21)C(=O)O.

What is the InChIKey of 6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexyl-tert-butylcarbamic acid?

The InChIKey is AQDRZBXYIFQDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36IN7O4S/c1-26(2,3)34(25(35)36)12-7-5-4-6-9-29-10-8-11-33-23-21(22(28)30-15-31-23)32-24(33)39-20-14-19-18(13-17(20)27)37-16-38-19/h13-15,29H,4-12,16H2,1-3H3,(H,35,36)(H2,28,30,31).

What are the key properties of 6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexyl-tert-butylcarbamic acid?

6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexyl-tert-butylcarbamic acid has a molecular weight of 669.59 g/mol, XLogP of 5.21, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]hexyl-tert-butylcarbamic acid is sourced from PubChem (CID 175285876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).