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

C30H28N8O3 — CID 54150237

IUPAC8-ethyl-1-(2-methoxyethyl)-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
SMILESCCc1nc2c(c(=O)n(CCOC)c(=O)n2-c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H28N8O3/c1-3-25-31-28-26(29(39)36(17-18-41-2)30(40)38(28)22-9-5-4-6-10-22)37(25)19-20-13-15-21(16-14-20)23-11-7-8-12-24(23)27-32-34-35-33-27/h4-16H,3,17-19H2,1-2H3,(H,32,33,34,35)
InChIKeyOHFHSOLZUKZFRQ-UHFFFAOYSA-N
MW548.61 g/mol
LogP3.45
Rot. Bonds9

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

8-ethyl-1-(2-methoxyethyl)-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (PubChem CID 54150237) has the molecular formula C30H28N8O3 and a molecular weight of 548.61 g/mol. Its IUPAC name is 8-ethyl-1-(2-methoxyethyl)-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-ethyl-1-(2-methoxyethyl)-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
PubChem CID54150237
Molecular FormulaC30H28N8O3
Molecular Weight548.61 g/mol
Exact Mass548.23
IUPAC Name8-ethyl-1-(2-methoxyethyl)-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
SMILESCCc1nc2c(c(=O)n(CCOC)c(=O)n2-c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H28N8O3/c1-3-25-31-28-26(29(39)36(17-18-41-2)30(40)38(28)22-9-5-4-6-10-22)37(25)19-20-13-15-21(16-14-20)23-11-7-8-12-24(23)27-32-34-35-33-27/h4-16H,3,17-19H2,1-2H3,(H,32,33,34,35)
InChIKeyOHFHSOLZUKZFRQ-UHFFFAOYSA-N
XLogP3.45
TPSA125.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.61
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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
methyl 2-[8-ethyl-2,6-dioxo-1-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
CID 54515377
1,3-diphenyl-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911531
8-ethyl-1-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 67911268
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
3-phenyl-1-(1-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911783
8-cyclohexyl-3-ethyl-1-(2-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911511
1,3-bis(cyclopropylmethyl)-8-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54105186
3-(2-phenylethyl)-1,8-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911445
8-pentyl-1,3-bis(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54374908
3-phenyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911391

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-1-(2-methoxyethyl)-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The IUPAC name of 8-ethyl-1-(2-methoxyethyl)-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (CID 54150237) is 8-ethyl-1-(2-methoxyethyl)-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 8-ethyl-1-(2-methoxyethyl)-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 8-ethyl-1-(2-methoxyethyl)-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is CCc1nc2c(c(=O)n(CCOC)c(=O)n2-c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 8-ethyl-1-(2-methoxyethyl)-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The InChIKey is OHFHSOLZUKZFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O3/c1-3-25-31-28-26(29(39)36(17-18-41-2)30(40)38(28)22-9-5-4-6-10-22)37(25)19-20-13-15-21(16-14-20)23-11-7-8-12-24(23)27-32-34-35-33-27/h4-16H,3,17-19H2,1-2H3,(H,32,33,34,35).
What are the key properties of 8-ethyl-1-(2-methoxyethyl)-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
8-ethyl-1-(2-methoxyethyl)-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione has a molecular weight of 548.61 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-1-(2-methoxyethyl)-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 54150237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).