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

C27H22N8O2 — CID 67911268

IUPAC8-ethyl-1-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
SMILESCCc1nc2[nH]c(=O)n(-c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H22N8O2/c1-2-22-28-25-23(26(36)35(27(37)29-25)19-8-4-3-5-9-19)34(22)16-17-12-14-18(15-13-17)20-10-6-7-11-21(20)24-30-32-33-31-24/h3-15H,2,16H2,1H3,(H,29,37)(H,30,31,32,33)
InChIKeyMCTTYASCXFLQLS-UHFFFAOYSA-N
MW490.53 g/mol
LogP3.33
Rot. Bonds6

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

8-ethyl-1-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione (PubChem CID 67911268) has the molecular formula C27H22N8O2 and a molecular weight of 490.53 g/mol. Its IUPAC name is 8-ethyl-1-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione.

Molecular Properties

Compound Name8-ethyl-1-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
PubChem CID67911268
Molecular FormulaC27H22N8O2
Molecular Weight490.53 g/mol
Exact Mass490.19
IUPAC Name8-ethyl-1-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
SMILESCCc1nc2[nH]c(=O)n(-c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H22N8O2/c1-2-22-28-25-23(26(36)35(27(37)29-25)19-8-4-3-5-9-19)34(22)16-17-12-14-18(15-13-17)20-10-6-7-11-21(20)24-30-32-33-31-24/h3-15H,2,16H2,1H3,(H,29,37)(H,30,31,32,33)
InChIKeyMCTTYASCXFLQLS-UHFFFAOYSA-N
XLogP3.33
TPSA127.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

8-methyl-1-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 67911492
8-ethyl-1-phenyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54454720
1-ethyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 67911762
3-phenyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911391
8-ethyl-1-(2-methoxyethyl)-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54150237
1-(cyclopropylmethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 54079914
8-pentyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54039570
1,3-diphenyl-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911531
8-methyl-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 67911210
1-(2-methoxyethyl)-8-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 67911763
1,3-bis(cyclopropylmethyl)-8-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54105186
3-phenyl-1-(1-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911783

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-1-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione?
The IUPAC name of 8-ethyl-1-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione (CID 67911268) is 8-ethyl-1-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione.
What is the SMILES notation for 8-ethyl-1-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione?
The canonical SMILES for 8-ethyl-1-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione is CCc1nc2[nH]c(=O)n(-c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 8-ethyl-1-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione?
The InChIKey is MCTTYASCXFLQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N8O2/c1-2-22-28-25-23(26(36)35(27(37)29-25)19-8-4-3-5-9-19)34(22)16-17-12-14-18(15-13-17)20-10-6-7-11-21(20)24-30-32-33-31-24/h3-15H,2,16H2,1H3,(H,29,37)(H,30,31,32,33).
What are the key properties of 8-ethyl-1-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione?
8-ethyl-1-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione has a molecular weight of 490.53 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-1-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione is sourced from PubChem (CID 67911268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).