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

C29H32N8O5 — CID 67911117

IUPACmethyl 2-[8-butyl-1-(1-methoxyethyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
SMILESCCCCc1nc2c(c(=O)n(C(C)OC)c(=O)n2CC(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H32N8O5/c1-5-6-11-23-30-27-25(28(39)37(18(2)41-3)29(40)36(27)17-24(38)42-4)35(23)16-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-31-33-34-32-26/h7-10,12-15,18H,5-6,11,16-17H2,1-4H3,(H,31,32,33,34)
InChIKeyXATYNTMKQFLEID-UHFFFAOYSA-N
MW572.63 g/mol
LogP2.94
Rot. Bonds11

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

methyl 2-[8-butyl-1-(1-methoxyethyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate (PubChem CID 67911117) has the molecular formula C29H32N8O5 and a molecular weight of 572.63 g/mol. Its IUPAC name is methyl 2-[8-butyl-1-(1-methoxyethyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-butyl-1-(1-methoxyethyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
PubChem CID67911117
Molecular FormulaC29H32N8O5
Molecular Weight572.63 g/mol
Exact Mass572.25
IUPAC Namemethyl 2-[8-butyl-1-(1-methoxyethyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
SMILESCCCCc1nc2c(c(=O)n(C(C)OC)c(=O)n2CC(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H32N8O5/c1-5-6-11-23-30-27-25(28(39)37(18(2)41-3)29(40)36(27)17-24(38)42-4)35(23)16-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-31-33-34-32-26/h7-10,12-15,18H,5-6,11,16-17H2,1-4H3,(H,31,32,33,34)
InChIKeyXATYNTMKQFLEID-UHFFFAOYSA-N
XLogP2.94
TPSA151.81 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.63
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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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
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-[8-butyl-1-(cyclopropylmethyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
CID 57188447
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-1,8-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
CID 54302005
1-(1-methoxyethyl)-3-methyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911431
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
1-(cyclopropylmethyl)-3-(1-methoxyethyl)-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911507
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
3-(1-methoxyethyl)-1-(1-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911288
methyl 2-[2,6-dioxo-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
CID 54251423
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-[8-butyl-1-(1-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-butyl-1-(1-methoxyethyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate (CID 67911117) is methyl 2-[8-butyl-1-(1-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-butyl-1-(1-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-butyl-1-(1-methoxyethyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate is CCCCc1nc2c(c(=O)n(C(C)OC)c(=O)n2CC(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of methyl 2-[8-butyl-1-(1-methoxyethyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate?
The InChIKey is XATYNTMKQFLEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O5/c1-5-6-11-23-30-27-25(28(39)37(18(2)41-3)29(40)36(27)17-24(38)42-4)35(23)16-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-31-33-34-32-26/h7-10,12-15,18H,5-6,11,16-17H2,1-4H3,(H,31,32,33,34).
What are the key properties of methyl 2-[8-butyl-1-(1-methoxyethyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate?
methyl 2-[8-butyl-1-(1-methoxyethyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate has a molecular weight of 572.63 g/mol, XLogP of 2.94, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-butyl-1-(1-methoxyethyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate is sourced from PubChem (CID 67911117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).