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

C30H34N8O5 — CID 67912015

IUPACmethyl 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
SMILESCOCCn1c(=O)c2c(nc(CC(C)(C)C)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CC(=O)OC)c1=O
InChIInChI=1S/C30H34N8O5/c1-30(2,3)16-23-31-27-25(28(40)36(14-15-42-4)29(41)38(27)18-24(39)43-5)37(23)17-19-10-12-20(13-11-19)21-8-6-7-9-22(21)26-32-34-35-33-26/h6-13H,14-18H2,1-5H3,(H,32,33,34,35)
InChIKeyYKUMVNKEKQXMCI-UHFFFAOYSA-N
MW586.65 g/mol
LogP2.66
Rot. Bonds10

About 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

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 (PubChem CID 67912015) has the molecular formula C30H34N8O5 and a molecular weight of 586.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID67912015
Molecular FormulaC30H34N8O5
Molecular Weight586.65 g/mol
Exact Mass586.27
IUPAC Namemethyl 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
SMILESCOCCn1c(=O)c2c(nc(CC(C)(C)C)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CC(=O)OC)c1=O
InChIInChI=1S/C30H34N8O5/c1-30(2,3)16-23-31-27-25(28(40)36(14-15-42-4)29(41)38(27)18-24(39)43-5)37(23)17-19-10-12-20(13-11-19)21-8-6-7-9-22(21)26-32-34-35-33-26/h6-13H,14-18H2,1-5H3,(H,32,33,34,35)
InChIKeyYKUMVNKEKQXMCI-UHFFFAOYSA-N
XLogP2.66
TPSA151.81 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.65
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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
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
8-(2,2-dimethylpropyl)-3-methyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54050249
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-butyl-1-(cyclopropylmethyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
CID 57188447
8-ethyl-1-(2-methoxyethyl)-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54150237
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-[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-[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-[2,6-dioxo-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
CID 54251423
8-cyclohexyl-3-ethyl-1-(2-methoxyethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911511

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCn1c(=O)c2c(nc(CC(C)(C)C)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CC(=O)OC)c1=O.
What is the InChIKey of 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?
The InChIKey is YKUMVNKEKQXMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O5/c1-30(2,3)16-23-31-27-25(28(40)36(14-15-42-4)29(41)38(27)18-24(39)43-5)37(23)17-19-10-12-20(13-11-19)21-8-6-7-9-22(21)26-32-34-35-33-26/h6-13H,14-18H2,1-5H3,(H,32,33,34,35).
What are the key properties of 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?
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 has a molecular weight of 586.65 g/mol, XLogP of 2.66, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67912015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).