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

C23H22N8O3 — CID 67911763

IUPAC1-(2-methoxyethyl)-8-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
SMILESCOCCn1c(=O)[nH]c2nc(C)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2c1=O
InChIInChI=1S/C23H22N8O3/c1-14-24-21-19(22(32)30(11-12-34-2)23(33)25-21)31(14)13-15-7-9-16(10-8-15)17-5-3-4-6-18(17)20-26-28-29-27-20/h3-10H,11-13H2,1-2H3,(H,25,33)(H,26,27,28,29)
InChIKeyGCZYWRFNSJRTME-UHFFFAOYSA-N
MW458.48 g/mol
LogP1.74
Rot. Bonds7

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

1-(2-methoxyethyl)-8-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione (PubChem CID 67911763) has the molecular formula C23H22N8O3 and a molecular weight of 458.48 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-8-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione.

Molecular Properties

Compound Name1-(2-methoxyethyl)-8-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
PubChem CID67911763
Molecular FormulaC23H22N8O3
Molecular Weight458.48 g/mol
Exact Mass458.18
IUPAC Name1-(2-methoxyethyl)-8-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
SMILESCOCCn1c(=O)[nH]c2nc(C)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2c1=O
InChIInChI=1S/C23H22N8O3/c1-14-24-21-19(22(32)30(11-12-34-2)23(33)25-21)31(14)13-15-7-9-16(10-8-15)17-5-3-4-6-18(17)20-26-28-29-27-20/h3-10H,11-13H2,1-2H3,(H,25,33)(H,26,27,28,29)
InChIKeyGCZYWRFNSJRTME-UHFFFAOYSA-N
XLogP1.74
TPSA136.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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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-methyl-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 67911210
1-ethyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 67911762
1-(cyclopropylmethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 54152726
3,8-dimethyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54373064
1-ethyl-8-methyl-3-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54229039
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
3-(2-methoxyethyl)-8-pentyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54113305
8-ethyl-1-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 67911268
8-cyclohexyl-3-ethyl-1-(2-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911511
1,8-dimethyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54120896

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-8-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione?
The IUPAC name of 1-(2-methoxyethyl)-8-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione (CID 67911763) is 1-(2-methoxyethyl)-8-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione.
What is the SMILES notation for 1-(2-methoxyethyl)-8-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione?
The canonical SMILES for 1-(2-methoxyethyl)-8-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione is COCCn1c(=O)[nH]c2nc(C)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2c1=O.
What is the InChIKey of 1-(2-methoxyethyl)-8-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione?
The InChIKey is GCZYWRFNSJRTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O3/c1-14-24-21-19(22(32)30(11-12-34-2)23(33)25-21)31(14)13-15-7-9-16(10-8-15)17-5-3-4-6-18(17)20-26-28-29-27-20/h3-10H,11-13H2,1-2H3,(H,25,33)(H,26,27,28,29).
What are the key properties of 1-(2-methoxyethyl)-8-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione?
1-(2-methoxyethyl)-8-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione has a molecular weight of 458.48 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-8-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione is sourced from PubChem (CID 67911763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).