8-(2,2-dimethylpropyl)-3-methyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione

C28H32N8O2 — CID 54050249

IUPAC8-(2,2-dimethylpropyl)-3-methyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(CC(C)(C)C)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C)c1=O
InChIInChI=1S/C28H32N8O2/c1-6-15-35-26(37)23-25(34(5)27(35)38)29-22(16-28(2,3)4)36(23)17-18-11-13-19(14-12-18)20-9-7-8-10-21(20)24-30-32-33-31-24/h7-14H,6,15-17H2,1-5H3,(H,30,31,32,33)
InChIKeyLSJRWZYSDNYXPQ-UHFFFAOYSA-N
MW512.62 g/mol
LogP3.79
Rot. Bonds7

About 8-(2,2-dimethylpropyl)-3-methyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione

8-(2,2-dimethylpropyl)-3-methyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (PubChem CID 54050249) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 8-(2,2-dimethylpropyl)-3-methyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(2,2-dimethylpropyl)-3-methyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
PubChem CID54050249
Molecular FormulaC28H32N8O2
Molecular Weight512.62 g/mol
Exact Mass512.26
IUPAC Name8-(2,2-dimethylpropyl)-3-methyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(CC(C)(C)C)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C)c1=O
InChIInChI=1S/C28H32N8O2/c1-6-15-35-26(37)23-25(34(5)27(35)38)29-22(16-28(2,3)4)36(23)17-18-11-13-19(14-12-18)20-9-7-8-10-21(20)24-30-32-33-31-24/h7-14H,6,15-17H2,1-5H3,(H,30,31,32,33)
InChIKeyLSJRWZYSDNYXPQ-UHFFFAOYSA-N
XLogP3.79
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-(2,2-dimethylpropyl)-3-methyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione with MolForge

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Related Compounds

3,8-dimethyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54373064
3-(2-phenylethyl)-1,8-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911445
methyl 2-[8-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
CID 67912015
1,8-dimethyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54120896
8-pentyl-1-(2-phenylethyl)-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54399430
8-ethyl-1-phenyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54454720
3-(2-methoxyethyl)-8-pentyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54113305
1-(1-methoxyethyl)-3-methyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911431
methyl 2-[2,6-dioxo-1,8-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
CID 54302005
8-pentyl-1,3-bis(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54374908
8-cyclohexyl-1-ethyl-3-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54168737
8-cyclohexyl-1,3-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54567126

Frequently Asked Questions

What is the IUPAC name of 8-(2,2-dimethylpropyl)-3-methyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The IUPAC name of 8-(2,2-dimethylpropyl)-3-methyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (CID 54050249) is 8-(2,2-dimethylpropyl)-3-methyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 8-(2,2-dimethylpropyl)-3-methyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 8-(2,2-dimethylpropyl)-3-methyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is CCCn1c(=O)c2c(nc(CC(C)(C)C)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C)c1=O.
What is the InChIKey of 8-(2,2-dimethylpropyl)-3-methyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The InChIKey is LSJRWZYSDNYXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-6-15-35-26(37)23-25(34(5)27(35)38)29-22(16-28(2,3)4)36(23)17-18-11-13-19(14-12-18)20-9-7-8-10-21(20)24-30-32-33-31-24/h7-14H,6,15-17H2,1-5H3,(H,30,31,32,33).
What are the key properties of 8-(2,2-dimethylpropyl)-3-methyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
8-(2,2-dimethylpropyl)-3-methyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione has a molecular weight of 512.62 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-dimethylpropyl)-3-methyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 54050249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).