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

C28H24N8O2 — CID 54239507

IUPAC3-phenyl-8-propyl-7-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]purine-2,6-dione
SMILESCCCc1nc2c(c(=O)[nH]c(=O)n2-c2ccccc2)n1Cc1ccc(-c2ccccc2-n2cnnn2)cc1
InChIInChI=1S/C28H24N8O2/c1-2-8-24-30-26-25(27(37)31-28(38)36(26)21-9-4-3-5-10-21)34(24)17-19-13-15-20(16-14-19)22-11-6-7-12-23(22)35-18-29-32-33-35/h3-7,9-16,18H,2,8,17H2,1H3,(H,31,37,38)
InChIKeyQOZNMDNIBMRQMS-UHFFFAOYSA-N
MW504.55 g/mol
LogP3.52
Rot. Bonds7

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

3-phenyl-8-propyl-7-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]purine-2,6-dione (PubChem CID 54239507) has the molecular formula C28H24N8O2 and a molecular weight of 504.55 g/mol. Its IUPAC name is 3-phenyl-8-propyl-7-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-phenyl-8-propyl-7-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]purine-2,6-dione
PubChem CID54239507
Molecular FormulaC28H24N8O2
Molecular Weight504.55 g/mol
Exact Mass504.20
IUPAC Name3-phenyl-8-propyl-7-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]purine-2,6-dione
SMILESCCCc1nc2c(c(=O)[nH]c(=O)n2-c2ccccc2)n1Cc1ccc(-c2ccccc2-n2cnnn2)cc1
InChIInChI=1S/C28H24N8O2/c1-2-8-24-30-26-25(27(37)31-28(38)36(26)21-9-4-3-5-10-21)34(24)17-19-13-15-20(16-14-19)22-11-6-7-12-23(22)35-18-29-32-33-35/h3-7,9-16,18H,2,8,17H2,1H3,(H,31,37,38)
InChIKeyQOZNMDNIBMRQMS-UHFFFAOYSA-N
XLogP3.52
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-phenyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911391
8-pentyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54039570
3-(2-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911997
5-chloro-1-ethyl-4-propyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 54155262
3-(1-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911994
4-butyl-1-(2-phenylethyl)-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 54270799
methyl 2-[2,6-dioxo-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
CID 54251423
8-butyl-3-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54172816
3,5-dibutyl-2-oxo-1-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 54455106
1-[2-[4-[[3-butyl-5-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]tetrazole
CID 139834989
3-phenyl-1-(1-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911783
1-ethyl-4-(2-methylpropyl)-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 54230312

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-8-propyl-7-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The IUPAC name of 3-phenyl-8-propyl-7-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]purine-2,6-dione (CID 54239507) is 3-phenyl-8-propyl-7-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 3-phenyl-8-propyl-7-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 3-phenyl-8-propyl-7-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]purine-2,6-dione is CCCc1nc2c(c(=O)[nH]c(=O)n2-c2ccccc2)n1Cc1ccc(-c2ccccc2-n2cnnn2)cc1.
What is the InChIKey of 3-phenyl-8-propyl-7-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The InChIKey is QOZNMDNIBMRQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8O2/c1-2-8-24-30-26-25(27(37)31-28(38)36(26)21-9-4-3-5-10-21)34(24)17-19-13-15-20(16-14-19)22-11-6-7-12-23(22)35-18-29-32-33-35/h3-7,9-16,18H,2,8,17H2,1H3,(H,31,37,38).
What are the key properties of 3-phenyl-8-propyl-7-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]purine-2,6-dione?
3-phenyl-8-propyl-7-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]purine-2,6-dione has a molecular weight of 504.55 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-8-propyl-7-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 54239507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).