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

C28H30N8O5 — CID 67911943

IUPACmethyl 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
SMILESCOC(=O)Cn1c(=O)c2c(nc(C(C)C)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C(C)OC)c1=O
InChIInChI=1S/C28H30N8O5/c1-16(2)25-29-26-23(27(38)35(15-22(37)41-5)28(39)36(26)17(3)40-4)34(25)14-18-10-12-19(13-11-18)20-8-6-7-9-21(20)24-30-32-33-31-24/h6-13,16-17H,14-15H2,1-5H3,(H,30,31,32,33)
InChIKeyPEHYIKJIXZCLJE-UHFFFAOYSA-N
MW558.60 g/mol
LogP2.72
Rot. Bonds9

About 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

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 (PubChem CID 67911943) has the molecular formula C28H30N8O5 and a molecular weight of 558.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID67911943
Molecular FormulaC28H30N8O5
Molecular Weight558.60 g/mol
Exact Mass558.23
IUPAC Namemethyl 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
SMILESCOC(=O)Cn1c(=O)c2c(nc(C(C)C)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C(C)OC)c1=O
InChIInChI=1S/C28H30N8O5/c1-16(2)25-29-26-23(27(38)35(15-22(37)41-5)28(39)36(26)17(3)40-4)34(25)14-18-10-12-19(13-11-18)20-8-6-7-9-21(20)24-30-32-33-31-24/h6-13,16-17H,14-15H2,1-5H3,(H,30,31,32,33)
InChIKeyPEHYIKJIXZCLJE-UHFFFAOYSA-N
XLogP2.72
TPSA151.81 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.60
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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
1-(1-methoxyethyl)-3-(1-phenylethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911105
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-[8-ethyl-3-(2-methylpropyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-1-yl]acetate
CID 54295422
1,3-bis(1-phenylethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911782
1,3-diphenyl-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911531
1,3-bis(2-phenylethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911784
3-methoxy-1-(1-methoxyethyl)-8-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911853
8-cyclohexyl-1-ethyl-3-(1-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911737
methyl 2-[2,6-dioxo-1,8-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
CID 54302005
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)Cn1c(=O)c2c(nc(C(C)C)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C(C)OC)c1=O.
What is the InChIKey of 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?
The InChIKey is PEHYIKJIXZCLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O5/c1-16(2)25-29-26-23(27(38)35(15-22(37)41-5)28(39)36(26)17(3)40-4)34(25)14-18-10-12-19(13-11-18)20-8-6-7-9-21(20)24-30-32-33-31-24/h6-13,16-17H,14-15H2,1-5H3,(H,30,31,32,33).
What are the key properties of 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?
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 has a molecular weight of 558.60 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67911943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).