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

C20H23ClN8O2 — CID 59395645

IUPAC3-butyl-8-chloro-1-[4-(5-phenyltetrazol-1-yl)butyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCCn2nnnc2-c2ccccc2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C20H23ClN8O2/c1-2-3-11-27-17-15(22-19(21)23-17)18(30)28(20(27)31)12-7-8-13-29-16(24-25-26-29)14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-13H2,1H3,(H,22,23)
InChIKeyHAMHBYKVSMCGLT-UHFFFAOYSA-N
MW442.91 g/mol
LogP2.47
Rot. Bonds9

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

3-butyl-8-chloro-1-[4-(5-phenyltetrazol-1-yl)butyl]-7H-purine-2,6-dione (PubChem CID 59395645) has the molecular formula C20H23ClN8O2 and a molecular weight of 442.91 g/mol. Its IUPAC name is 3-butyl-8-chloro-1-[4-(5-phenyltetrazol-1-yl)butyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-chloro-1-[4-(5-phenyltetrazol-1-yl)butyl]-7H-purine-2,6-dione
PubChem CID59395645
Molecular FormulaC20H23ClN8O2
Molecular Weight442.91 g/mol
Exact Mass442.16
IUPAC Name3-butyl-8-chloro-1-[4-(5-phenyltetrazol-1-yl)butyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCCn2nnnc2-c2ccccc2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C20H23ClN8O2/c1-2-3-11-27-17-15(22-19(21)23-17)18(30)28(20(27)31)12-7-8-13-29-16(24-25-26-29)14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-13H2,1H3,(H,22,23)
InChIKeyHAMHBYKVSMCGLT-UHFFFAOYSA-N
XLogP2.47
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-8-chloro-1-[2-[5-(2-phenylethyl)tetrazol-1-yl]ethyl]-7H-purine-2,6-dione
CID 68515637
3-butyl-8-chloro-1-[3-[5-[(3-methylphenyl)methyl]tetrazol-1-yl]propyl]-7H-purine-2,6-dione
CID 59395833
8-chloro-1-[3-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]propyl]-3-propyl-7H-purine-2,6-dione
CID 59395816
3-butyl-8-chloro-1-[4-[5-(3-methylphenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione
CID 59395585
N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]-4-phenylbenzamide
CID 59405193
3-butyl-8-chloro-1-[4-(5-phenyl-1,3-oxazol-2-yl)butyl]-7H-purine-2,6-dione
CID 59395513
3-butyl-8-chloro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione
CID 59395482
8-chloro-3-pentyl-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-7H-purine-2,6-dione
CID 59395420
2-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]benzo[f]benzotriazole-4,9-dione
CID 59405245
3-butyl-8-chloro-1-(4-nitrosobutyl)-7H-purine-2,6-dione
CID 143405412
2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethylcarbamic acid
CID 68516999
3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione
CID 59395814

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-chloro-1-[4-(5-phenyltetrazol-1-yl)butyl]-7H-purine-2,6-dione?
The IUPAC name of 3-butyl-8-chloro-1-[4-(5-phenyltetrazol-1-yl)butyl]-7H-purine-2,6-dione (CID 59395645) is 3-butyl-8-chloro-1-[4-(5-phenyltetrazol-1-yl)butyl]-7H-purine-2,6-dione.
What is the SMILES notation for 3-butyl-8-chloro-1-[4-(5-phenyltetrazol-1-yl)butyl]-7H-purine-2,6-dione?
The canonical SMILES for 3-butyl-8-chloro-1-[4-(5-phenyltetrazol-1-yl)butyl]-7H-purine-2,6-dione is CCCCn1c(=O)n(CCCCn2nnnc2-c2ccccc2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 3-butyl-8-chloro-1-[4-(5-phenyltetrazol-1-yl)butyl]-7H-purine-2,6-dione?
The InChIKey is HAMHBYKVSMCGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN8O2/c1-2-3-11-27-17-15(22-19(21)23-17)18(30)28(20(27)31)12-7-8-13-29-16(24-25-26-29)14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-13H2,1H3,(H,22,23).
What are the key properties of 3-butyl-8-chloro-1-[4-(5-phenyltetrazol-1-yl)butyl]-7H-purine-2,6-dione?
3-butyl-8-chloro-1-[4-(5-phenyltetrazol-1-yl)butyl]-7H-purine-2,6-dione has a molecular weight of 442.91 g/mol, XLogP of 2.47, 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-phenyltetrazol-1-yl)butyl]-7H-purine-2,6-dione is sourced from PubChem (CID 59395645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).