8-chloro-1-[3-(1H-imidazol-5-yl)propyl]-3-pentyl-7H-purine-2,6-dione

C16H21ClN6O2 — CID 59405355

IUPAC8-chloro-1-[3-(1H-imidazol-5-yl)propyl]-3-pentyl-7H-purine-2,6-dione
SMILESCCCCCn1c(=O)n(CCCc2cnc[nH]2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C16H21ClN6O2/c1-2-3-4-7-22-13-12(20-15(17)21-13)14(24)23(16(22)25)8-5-6-11-9-18-10-19-11/h9-10H,2-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyRZOWACILZDMNHE-UHFFFAOYSA-N
MW364.84 g/mol
LogP2.09
Rot. Bonds8

About 8-chloro-1-[3-(1H-imidazol-5-yl)propyl]-3-pentyl-7H-purine-2,6-dione

8-chloro-1-[3-(1H-imidazol-5-yl)propyl]-3-pentyl-7H-purine-2,6-dione (PubChem CID 59405355) has the molecular formula C16H21ClN6O2 and a molecular weight of 364.84 g/mol. Its IUPAC name is 8-chloro-1-[3-(1H-imidazol-5-yl)propyl]-3-pentyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1-[3-(1H-imidazol-5-yl)propyl]-3-pentyl-7H-purine-2,6-dione
PubChem CID59405355
Molecular FormulaC16H21ClN6O2
Molecular Weight364.84 g/mol
Exact Mass364.14
IUPAC Name8-chloro-1-[3-(1H-imidazol-5-yl)propyl]-3-pentyl-7H-purine-2,6-dione
SMILESCCCCCn1c(=O)n(CCCc2cnc[nH]2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C16H21ClN6O2/c1-2-3-4-7-22-13-12(20-15(17)21-13)14(24)23(16(22)25)8-5-6-11-9-18-10-19-11/h9-10H,2-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyRZOWACILZDMNHE-UHFFFAOYSA-N
XLogP2.09
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[3-(1H-imidazol-5-yl)propyl]-3-pentyl-7H-purine-2,6-dione?
The IUPAC name of 8-chloro-1-[3-(1H-imidazol-5-yl)propyl]-3-pentyl-7H-purine-2,6-dione (CID 59405355) is 8-chloro-1-[3-(1H-imidazol-5-yl)propyl]-3-pentyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-chloro-1-[3-(1H-imidazol-5-yl)propyl]-3-pentyl-7H-purine-2,6-dione?
The canonical SMILES for 8-chloro-1-[3-(1H-imidazol-5-yl)propyl]-3-pentyl-7H-purine-2,6-dione is CCCCCn1c(=O)n(CCCc2cnc[nH]2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 8-chloro-1-[3-(1H-imidazol-5-yl)propyl]-3-pentyl-7H-purine-2,6-dione?
The InChIKey is RZOWACILZDMNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN6O2/c1-2-3-4-7-22-13-12(20-15(17)21-13)14(24)23(16(22)25)8-5-6-11-9-18-10-19-11/h9-10H,2-8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 8-chloro-1-[3-(1H-imidazol-5-yl)propyl]-3-pentyl-7H-purine-2,6-dione?
8-chloro-1-[3-(1H-imidazol-5-yl)propyl]-3-pentyl-7H-purine-2,6-dione has a molecular weight of 364.84 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[3-(1H-imidazol-5-yl)propyl]-3-pentyl-7H-purine-2,6-dione is sourced from PubChem (CID 59405355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).