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

C30H36N8O3 — CID 67911092

IUPAC8-butyl-1-(1-methoxyethyl)-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
SMILESCCCCc1nc2c(c(=O)n(C(C)OC)c(=O)n2CC(C)C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H36N8O3/c1-6-7-12-25-31-28-26(29(39)38(20(4)41-5)30(40)37(28)17-19(2)3)36(25)18-21-13-15-22(16-14-21)23-10-8-9-11-24(23)27-32-34-35-33-27/h8-11,13-16,19-20H,6-7,12,17-18H2,1-5H3,(H,32,33,34,35)
InChIKeyZIWAFYZHPZDDIX-UHFFFAOYSA-N
MW556.67 g/mol
LogP4.42
Rot. Bonds11

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

8-butyl-1-(1-methoxyethyl)-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (PubChem CID 67911092) has the molecular formula C30H36N8O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is 8-butyl-1-(1-methoxyethyl)-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-butyl-1-(1-methoxyethyl)-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
PubChem CID67911092
Molecular FormulaC30H36N8O3
Molecular Weight556.67 g/mol
Exact Mass556.29
IUPAC Name8-butyl-1-(1-methoxyethyl)-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
SMILESCCCCc1nc2c(c(=O)n(C(C)OC)c(=O)n2CC(C)C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H36N8O3/c1-6-7-12-25-31-28-26(29(39)38(20(4)41-5)30(40)37(28)17-19(2)3)36(25)18-21-13-15-22(16-14-21)23-10-8-9-11-24(23)27-32-34-35-33-27/h8-11,13-16,19-20H,6-7,12,17-18H2,1-5H3,(H,32,33,34,35)
InChIKeyZIWAFYZHPZDDIX-UHFFFAOYSA-N
XLogP4.42
TPSA125.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 2-[8-butyl-1-(1-methoxyethyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
CID 67911117
1-(1-methoxyethyl)-3-methyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911431
1-ethyl-3-(2-methylpropyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54561272
1-(cyclopropylmethyl)-3-(1-methoxyethyl)-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911507
3-(1-methoxyethyl)-1-(1-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911288
3-(2-methylpropyl)-1-(2-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54284044
methyl 2-[3-(1-methoxyethyl)-2,6-dioxo-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-1-yl]acetate
CID 67911498
methyl 2-[8-ethyl-3-(2-methylpropyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-1-yl]acetate
CID 54295422
3-(2-methoxyethyl)-8-pentyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54113305
8-pentyl-1,3-bis(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54374908
3-methoxy-1-(1-methoxyethyl)-8-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911853
8-butyl-3-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54172816

Frequently Asked Questions

What is the IUPAC name of 8-butyl-1-(1-methoxyethyl)-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The IUPAC name of 8-butyl-1-(1-methoxyethyl)-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (CID 67911092) is 8-butyl-1-(1-methoxyethyl)-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 8-butyl-1-(1-methoxyethyl)-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 8-butyl-1-(1-methoxyethyl)-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is CCCCc1nc2c(c(=O)n(C(C)OC)c(=O)n2CC(C)C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 8-butyl-1-(1-methoxyethyl)-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The InChIKey is ZIWAFYZHPZDDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O3/c1-6-7-12-25-31-28-26(29(39)38(20(4)41-5)30(40)37(28)17-19(2)3)36(25)18-21-13-15-22(16-14-21)23-10-8-9-11-24(23)27-32-34-35-33-27/h8-11,13-16,19-20H,6-7,12,17-18H2,1-5H3,(H,32,33,34,35).
What are the key properties of 8-butyl-1-(1-methoxyethyl)-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
8-butyl-1-(1-methoxyethyl)-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione has a molecular weight of 556.67 g/mol, XLogP of 4.42, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-1-(1-methoxyethyl)-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 67911092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).