benzyl-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]-methylazanium

C21H30N5O2+ — CID 7006139

IUPACbenzyl-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]-methylazanium
SMILESCC(C)CCn1c(C[NH+](C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H29N5O2/c1-15(2)11-12-26-17(14-23(3)13-16-9-7-6-8-10-16)22-19-18(26)20(27)25(5)21(28)24(19)4/h6-10,15H,11-14H2,1-5H3/p+1
InChIKeyIBEJBQLZSYSDCB-UHFFFAOYSA-O
MW384.50 g/mol
LogP0.69
Rot. Bonds7

About benzyl-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]-methylazanium

benzyl-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]-methylazanium (PubChem CID 7006139) has the molecular formula C21H30N5O2+ and a molecular weight of 384.50 g/mol. Its IUPAC name is benzyl-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]-methylazanium.

Molecular Properties

Compound Namebenzyl-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]-methylazanium
PubChem CID7006139
Molecular FormulaC21H30N5O2+
Molecular Weight384.50 g/mol
Exact Mass384.24
IUPAC Namebenzyl-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]-methylazanium
SMILESCC(C)CCn1c(C[NH+](C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H29N5O2/c1-15(2)11-12-26-17(14-23(3)13-16-9-7-6-8-10-16)22-19-18(26)20(27)25(5)21(28)24(19)4/h6-10,15H,11-14H2,1-5H3/p+1
InChIKeyIBEJBQLZSYSDCB-UHFFFAOYSA-O
XLogP0.69
TPSA66.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl-[[1,3-dimethyl-2,6-dioxo-7-[(2R)-3-oxobutan-2-yl]purin-8-yl]methyl]-methylazanium
CID 6965344
8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 988007
benzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium
CID 6969275
8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 25339969
8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 3239845
1,3-dimethyl-7-(3-methylbutyl)-8-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 4999777
8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 5310172
7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 979250
1,3-dimethyl-7-(3-methylbutyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione
CID 4653534
1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-7-(2-phenylethyl)purine-2,6-dione
CID 665979
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione
CID 3309843
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione
CID 5026553

Frequently Asked Questions

What is the IUPAC name of benzyl-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]-methylazanium?
The IUPAC name of benzyl-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]-methylazanium (CID 7006139) is benzyl-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]-methylazanium.
What is the SMILES notation for benzyl-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]-methylazanium?
The canonical SMILES for benzyl-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]-methylazanium is CC(C)CCn1c(C[NH+](C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of benzyl-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]-methylazanium?
The InChIKey is IBEJBQLZSYSDCB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29N5O2/c1-15(2)11-12-26-17(14-23(3)13-16-9-7-6-8-10-16)22-19-18(26)20(27)25(5)21(28)24(19)4/h6-10,15H,11-14H2,1-5H3/p+1.
What are the key properties of benzyl-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]-methylazanium?
benzyl-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]-methylazanium has a molecular weight of 384.50 g/mol, XLogP of 0.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]-methylazanium is sourced from PubChem (CID 7006139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).