benzyl-[[1,3-dimethyl-2,6-dioxo-7-[(2R)-3-oxobutan-2-yl]purin-8-yl]methyl]-methylazanium

C20H26N5O3+ — CID 6965344

IUPACbenzyl-[[1,3-dimethyl-2,6-dioxo-7-[(2R)-3-oxobutan-2-yl]purin-8-yl]methyl]-methylazanium
SMILESCC(=O)[C@@H](C)n1c(C[NH+](C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H25N5O3/c1-13(14(2)26)25-16(12-22(3)11-15-9-7-6-8-10-15)21-18-17(25)19(27)24(5)20(28)23(18)4/h6-10,13H,11-12H2,1-5H3/p+1/t13-/m1/s1
InChIKeyYQSMFRPZJFHWTK-CYBMUJFWSA-O
MW384.46 g/mol
LogP-0.20
Rot. Bonds6

About benzyl-[[1,3-dimethyl-2,6-dioxo-7-[(2R)-3-oxobutan-2-yl]purin-8-yl]methyl]-methylazanium

benzyl-[[1,3-dimethyl-2,6-dioxo-7-[(2R)-3-oxobutan-2-yl]purin-8-yl]methyl]-methylazanium (PubChem CID 6965344) has the molecular formula C20H26N5O3+ and a molecular weight of 384.46 g/mol. Its IUPAC name is benzyl-[[1,3-dimethyl-2,6-dioxo-7-[(2R)-3-oxobutan-2-yl]purin-8-yl]methyl]-methylazanium.

Molecular Properties

Compound Namebenzyl-[[1,3-dimethyl-2,6-dioxo-7-[(2R)-3-oxobutan-2-yl]purin-8-yl]methyl]-methylazanium
PubChem CID6965344
Molecular FormulaC20H26N5O3+
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Namebenzyl-[[1,3-dimethyl-2,6-dioxo-7-[(2R)-3-oxobutan-2-yl]purin-8-yl]methyl]-methylazanium
SMILESCC(=O)[C@@H](C)n1c(C[NH+](C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H25N5O3/c1-13(14(2)26)25-16(12-22(3)11-15-9-7-6-8-10-15)21-18-17(25)19(27)24(5)20(28)23(18)4/h6-10,13H,11-12H2,1-5H3/p+1/t13-/m1/s1
InChIKeyYQSMFRPZJFHWTK-CYBMUJFWSA-O
XLogP-0.20
TPSA83.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl-[[1,3-dimethyl-2,6-dioxo-7-[(2R)-3-oxobutan-2-yl]purin-8-yl]methyl]-methylazanium with MolForge

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Launch Full Analysis

Related Compounds

8-[(dibenzylamino)methyl]-1,3-dimethyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione
CID 40789284
benzyl-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]-methylazanium
CID 7006139
1-benzyl-8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione
CID 132585713
benzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium
CID 6969275
3-benzyl-8-(hydroxymethyl)-7-(3-oxobutan-2-yl)-1-propylpurine-2,6-dione
CID 11485926
1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-7-[(2S)-3-oxobutan-2-yl]purine-2,6-dione
CID 6965347
8-benzyl-7-[1-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 67660879
8-(azepan-1-yl)-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione
CID 3137578
8-(azepan-1-yl)-1,3-dimethyl-7-[(2S)-3-oxobutan-2-yl]purine-2,6-dione
CID 752618
8-[[benzyl(methyl)amino]methyl]-7-[(2R)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 7137530
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione
CID 121354531
(2R)-2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]-3-phenylpropanoic acid
CID 7005332

Frequently Asked Questions

What is the IUPAC name of benzyl-[[1,3-dimethyl-2,6-dioxo-7-[(2R)-3-oxobutan-2-yl]purin-8-yl]methyl]-methylazanium?
The IUPAC name of benzyl-[[1,3-dimethyl-2,6-dioxo-7-[(2R)-3-oxobutan-2-yl]purin-8-yl]methyl]-methylazanium (CID 6965344) is benzyl-[[1,3-dimethyl-2,6-dioxo-7-[(2R)-3-oxobutan-2-yl]purin-8-yl]methyl]-methylazanium.
What is the SMILES notation for benzyl-[[1,3-dimethyl-2,6-dioxo-7-[(2R)-3-oxobutan-2-yl]purin-8-yl]methyl]-methylazanium?
The canonical SMILES for benzyl-[[1,3-dimethyl-2,6-dioxo-7-[(2R)-3-oxobutan-2-yl]purin-8-yl]methyl]-methylazanium is CC(=O)[C@@H](C)n1c(C[NH+](C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of benzyl-[[1,3-dimethyl-2,6-dioxo-7-[(2R)-3-oxobutan-2-yl]purin-8-yl]methyl]-methylazanium?
The InChIKey is YQSMFRPZJFHWTK-CYBMUJFWSA-O. The full InChI is InChI=1S/C20H25N5O3/c1-13(14(2)26)25-16(12-22(3)11-15-9-7-6-8-10-15)21-18-17(25)19(27)24(5)20(28)23(18)4/h6-10,13H,11-12H2,1-5H3/p+1/t13-/m1/s1.
What are the key properties of benzyl-[[1,3-dimethyl-2,6-dioxo-7-[(2R)-3-oxobutan-2-yl]purin-8-yl]methyl]-methylazanium?
benzyl-[[1,3-dimethyl-2,6-dioxo-7-[(2R)-3-oxobutan-2-yl]purin-8-yl]methyl]-methylazanium has a molecular weight of 384.46 g/mol, XLogP of -0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[[1,3-dimethyl-2,6-dioxo-7-[(2R)-3-oxobutan-2-yl]purin-8-yl]methyl]-methylazanium is sourced from PubChem (CID 6965344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).