3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione

C20H21Cl3N8O2 — CID 59395814

About 3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione

3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione (PubChem CID 59395814) has the molecular formula C20H21Cl3N8O2 and a molecular weight of 511.80 g/mol. Its IUPAC name is 3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione.

Molecular Properties

• Compound Name: 3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione
• PubChem CID: 59395814
• Molecular Formula: C20H21Cl3N8O2
• Molecular Weight: 511.80 g/mol
• Exact Mass: 510.09
• IUPAC Name: 3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione
• SMILES: CCCCn1c(=O)n(CCCCn2nnc(-c3cc(Cl)cc(Cl)c3)n2)c(=O)c2[nH]c(Cl)nc21
• InChI: InChI=1S/C20H21Cl3N8O2/c1-2-3-6-29-17-15(24-19(23)25-17)18(32)30(20(29)33)7-4-5-8-31-27-16(26-28-31)12-9-13(21)11-14(22)10-12/h9-11H,2-8H2,1H3,(H,24,25)
• InChIKey: LTMYSEOJPXUNTL-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 116.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.80
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione?

The IUPAC name of 3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione (CID 59395814) is 3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione.

What is the SMILES notation for 3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione?

The canonical SMILES for 3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione is CCCCn1c(=O)n(CCCCn2nnc(-c3cc(Cl)cc(Cl)c3)n2)c(=O)c2[nH]c(Cl)nc21.

What is the InChIKey of 3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione?

The InChIKey is LTMYSEOJPXUNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl3N8O2/c1-2-3-6-29-17-15(24-19(23)25-17)18(32)30(20(29)33)7-4-5-8-31-27-16(26-28-31)12-9-13(21)11-14(22)10-12/h9-11H,2-8H2,1H3,(H,24,25).

What are the key properties of 3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione?

3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione has a molecular weight of 511.80 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione is sourced from PubChem (CID 59395814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).