methyl 2-[8-ethyl-3-(2-methylpropyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-1-yl]acetate

C28H30N8O4 — CID 54295422

IUPACmethyl 2-[8-ethyl-3-(2-methylpropyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-1-yl]acetate
SMILESCCc1nc2c(c(=O)n(CC(=O)OC)c(=O)n2CC(C)C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H30N8O4/c1-5-22-29-26-24(27(38)36(16-23(37)40-4)28(39)35(26)14-17(2)3)34(22)15-18-10-12-19(13-11-18)20-8-6-7-9-21(20)25-30-32-33-31-25/h6-13,17H,5,14-16H2,1-4H3,(H,30,31,32,33)
InChIKeySALOWDHYFWNDQL-UHFFFAOYSA-N
MW542.60 g/mol
LogP2.65
Rot. Bonds9

About methyl 2-[8-ethyl-3-(2-methylpropyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-1-yl]acetate

methyl 2-[8-ethyl-3-(2-methylpropyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-1-yl]acetate (PubChem CID 54295422) has the molecular formula C28H30N8O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is methyl 2-[8-ethyl-3-(2-methylpropyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-ethyl-3-(2-methylpropyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-1-yl]acetate
PubChem CID54295422
Molecular FormulaC28H30N8O4
Molecular Weight542.60 g/mol
Exact Mass542.24
IUPAC Namemethyl 2-[8-ethyl-3-(2-methylpropyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-1-yl]acetate
SMILESCCc1nc2c(c(=O)n(CC(=O)OC)c(=O)n2CC(C)C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H30N8O4/c1-5-22-29-26-24(27(38)36(16-23(37)40-4)28(39)35(26)14-17(2)3)34(22)15-18-10-12-19(13-11-18)20-8-6-7-9-21(20)25-30-32-33-31-25/h6-13,17H,5,14-16H2,1-4H3,(H,30,31,32,33)
InChIKeySALOWDHYFWNDQL-UHFFFAOYSA-N
XLogP2.65
TPSA142.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

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
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-[2,6-dioxo-1,8-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
CID 54302005
1-ethyl-3-(2-methylpropyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54561272
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-[8-butyl-1-(1-methoxyethyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
CID 67911117
methyl 2-[3-(1-methoxyethyl)-2,6-dioxo-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-1-yl]acetate
CID 67911943
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-[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
methyl 2-[8-butyl-1-(cyclopropylmethyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
CID 57188447
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-[2,6-dioxo-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
CID 54251423

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-ethyl-3-(2-methylpropyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-1-yl]acetate?
The IUPAC name of 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) is methyl 2-[8-ethyl-3-(2-methylpropyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-1-yl]acetate.
What is the SMILES notation for methyl 2-[8-ethyl-3-(2-methylpropyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-1-yl]acetate?
The canonical SMILES for methyl 2-[8-ethyl-3-(2-methylpropyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-1-yl]acetate is CCc1nc2c(c(=O)n(CC(=O)OC)c(=O)n2CC(C)C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of methyl 2-[8-ethyl-3-(2-methylpropyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-1-yl]acetate?
The InChIKey is SALOWDHYFWNDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O4/c1-5-22-29-26-24(27(38)36(16-23(37)40-4)28(39)35(26)14-17(2)3)34(22)15-18-10-12-19(13-11-18)20-8-6-7-9-21(20)25-30-32-33-31-25/h6-13,17H,5,14-16H2,1-4H3,(H,30,31,32,33).
What are the key properties of methyl 2-[8-ethyl-3-(2-methylpropyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-1-yl]acetate?
methyl 2-[8-ethyl-3-(2-methylpropyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-1-yl]acetate has a molecular weight of 542.60 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-ethyl-3-(2-methylpropyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-1-yl]acetate is sourced from PubChem (CID 54295422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).