8-[3-[1-(3-aminopropyl)-8-bromo-3-methyl-2,6-dioxopurin-7-yl]propylsulfanyl]-1,3-dimethyl-7-pentylpurine-2,6-dione;hydrochloride

C24H35BrClN9O4S — CID 126522488

About 8-[3-[1-(3-aminopropyl)-8-bromo-3-methyl-2,6-dioxopurin-7-yl]propylsulfanyl]-1,3-dimethyl-7-pentylpurine-2,6-dione;hydrochloride

8-[3-[1-(3-aminopropyl)-8-bromo-3-methyl-2,6-dioxopurin-7-yl]propylsulfanyl]-1,3-dimethyl-7-pentylpurine-2,6-dione;hydrochloride (PubChem CID 126522488) has the molecular formula C24H35BrClN9O4S and a molecular weight of 661.03 g/mol. Its IUPAC name is 8-[3-[1-(3-aminopropyl)-8-bromo-3-methyl-2,6-dioxopurin-7-yl]propylsulfanyl]-1,3-dimethyl-7-pentylpurine-2,6-dione;hydrochloride.

Molecular Properties

• Compound Name: 8-[3-[1-(3-aminopropyl)-8-bromo-3-methyl-2,6-dioxopurin-7-yl]propylsulfanyl]-1,3-dimethyl-7-pentylpurine-2,6-dione;hydrochloride
• PubChem CID: 126522488
• Molecular Formula: C24H35BrClN9O4S
• Molecular Weight: 661.03 g/mol
• Exact Mass: 659.14
• IUPAC Name: 8-[3-[1-(3-aminopropyl)-8-bromo-3-methyl-2,6-dioxopurin-7-yl]propylsulfanyl]-1,3-dimethyl-7-pentylpurine-2,6-dione;hydrochloride
• SMILES: CCCCCn1c(SCCCn2c(Br)nc3c2c(=O)n(CCCN)c(=O)n3C)nc2c1c(=O)n(C)c(=O)n2C.Cl
• InChI: InChI=1S/C24H34BrN9O4S.ClH/c1-5-6-7-11-33-15-18(29(2)23(37)31(4)19(15)35)28-22(33)39-14-9-13-32-16-17(27-21(32)25)30(3)24(38)34(20(16)36)12-8-10-26;/h5-14,26H2,1-4H3;1H
• InChIKey: VQRAFQKOPVEIEE-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 149.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.03
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3-[1-(3-aminopropyl)-8-bromo-3-methyl-2,6-dioxopurin-7-yl]propylsulfanyl]-1,3-dimethyl-7-pentylpurine-2,6-dione;hydrochloride?

The IUPAC name of 8-[3-[1-(3-aminopropyl)-8-bromo-3-methyl-2,6-dioxopurin-7-yl]propylsulfanyl]-1,3-dimethyl-7-pentylpurine-2,6-dione;hydrochloride (CID 126522488) is 8-[3-[1-(3-aminopropyl)-8-bromo-3-methyl-2,6-dioxopurin-7-yl]propylsulfanyl]-1,3-dimethyl-7-pentylpurine-2,6-dione;hydrochloride.

What is the SMILES notation for 8-[3-[1-(3-aminopropyl)-8-bromo-3-methyl-2,6-dioxopurin-7-yl]propylsulfanyl]-1,3-dimethyl-7-pentylpurine-2,6-dione;hydrochloride?

The canonical SMILES for 8-[3-[1-(3-aminopropyl)-8-bromo-3-methyl-2,6-dioxopurin-7-yl]propylsulfanyl]-1,3-dimethyl-7-pentylpurine-2,6-dione;hydrochloride is CCCCCn1c(SCCCn2c(Br)nc3c2c(=O)n(CCCN)c(=O)n3C)nc2c1c(=O)n(C)c(=O)n2C.Cl.

What is the InChIKey of 8-[3-[1-(3-aminopropyl)-8-bromo-3-methyl-2,6-dioxopurin-7-yl]propylsulfanyl]-1,3-dimethyl-7-pentylpurine-2,6-dione;hydrochloride?

The InChIKey is VQRAFQKOPVEIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34BrN9O4S.ClH/c1-5-6-7-11-33-15-18(29(2)23(37)31(4)19(15)35)28-22(33)39-14-9-13-32-16-17(27-21(32)25)30(3)24(38)34(20(16)36)12-8-10-26;/h5-14,26H2,1-4H3;1H.

What are the key properties of 8-[3-[1-(3-aminopropyl)-8-bromo-3-methyl-2,6-dioxopurin-7-yl]propylsulfanyl]-1,3-dimethyl-7-pentylpurine-2,6-dione;hydrochloride?

8-[3-[1-(3-aminopropyl)-8-bromo-3-methyl-2,6-dioxopurin-7-yl]propylsulfanyl]-1,3-dimethyl-7-pentylpurine-2,6-dione;hydrochloride has a molecular weight of 661.03 g/mol, XLogP of 1.55, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[1-(3-aminopropyl)-8-bromo-3-methyl-2,6-dioxopurin-7-yl]propylsulfanyl]-1,3-dimethyl-7-pentylpurine-2,6-dione;hydrochloride is sourced from PubChem (CID 126522488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).