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

C26H28N8O3 — CID 67911431

IUPAC1-(1-methoxyethyl)-3-methyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
SMILESCCCc1nc2c(c(=O)n(C(C)OC)c(=O)n2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H28N8O3/c1-5-8-21-27-24-22(25(35)34(16(2)37-4)26(36)32(24)3)33(21)15-17-11-13-18(14-12-17)19-9-6-7-10-20(19)23-28-30-31-29-23/h6-7,9-14,16H,5,8,15H2,1-4H3,(H,28,29,30,31)
InChIKeyBGRNRFPGKHABJI-UHFFFAOYSA-N
MW500.56 g/mol
LogP2.91
Rot. Bonds8

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

1-(1-methoxyethyl)-3-methyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (PubChem CID 67911431) has the molecular formula C26H28N8O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is 1-(1-methoxyethyl)-3-methyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-(1-methoxyethyl)-3-methyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
PubChem CID67911431
Molecular FormulaC26H28N8O3
Molecular Weight500.56 g/mol
Exact Mass500.23
IUPAC Name1-(1-methoxyethyl)-3-methyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
SMILESCCCc1nc2c(c(=O)n(C(C)OC)c(=O)n2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H28N8O3/c1-5-8-21-27-24-22(25(35)34(16(2)37-4)26(36)32(24)3)33(21)15-17-11-13-18(14-12-17)19-9-6-7-10-20(19)23-28-30-31-29-23/h6-7,9-14,16H,5,8,15H2,1-4H3,(H,28,29,30,31)
InChIKeyBGRNRFPGKHABJI-UHFFFAOYSA-N
XLogP2.91
TPSA125.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

3-(1-methoxyethyl)-1-(1-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911288
8-butyl-1-(1-methoxyethyl)-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911092
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-butyl-1-(1-methoxyethyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
CID 67911117
3-phenyl-1-(1-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911783
1-(cyclopropylmethyl)-3-(1-methoxyethyl)-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911507
1-ethyl-3-(2-methylpropyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54561272
3-methoxy-1-(1-methoxyethyl)-8-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911853
3-(2-phenylethyl)-1,8-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911445
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-[2,6-dioxo-3-(1-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-1-yl]acetate
CID 67911881
methyl 2-[2,6-dioxo-1,8-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
CID 54302005

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxyethyl)-3-methyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The IUPAC name of 1-(1-methoxyethyl)-3-methyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (CID 67911431) is 1-(1-methoxyethyl)-3-methyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 1-(1-methoxyethyl)-3-methyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 1-(1-methoxyethyl)-3-methyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is CCCc1nc2c(c(=O)n(C(C)OC)c(=O)n2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 1-(1-methoxyethyl)-3-methyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The InChIKey is BGRNRFPGKHABJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O3/c1-5-8-21-27-24-22(25(35)34(16(2)37-4)26(36)32(24)3)33(21)15-17-11-13-18(14-12-17)19-9-6-7-10-20(19)23-28-30-31-29-23/h6-7,9-14,16H,5,8,15H2,1-4H3,(H,28,29,30,31).
What are the key properties of 1-(1-methoxyethyl)-3-methyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
1-(1-methoxyethyl)-3-methyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione has a molecular weight of 500.56 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxyethyl)-3-methyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 67911431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).