butyl-[[7-[(2R)-1-ethoxy-1-oxobutan-2-yl]-3-methyl-2,6-dioxopurin-8-yl]methyl]-ethylazanium

C19H32N5O4+ — CID 7137255

IUPACbutyl-[[7-[(2R)-1-ethoxy-1-oxobutan-2-yl]-3-methyl-2,6-dioxopurin-8-yl]methyl]-ethylazanium
SMILESCCCC[NH+](CC)Cc1nc2c(c(=O)[nH]c(=O)n2C)n1[C@H](CC)C(=O)OCC
InChIInChI=1S/C19H31N5O4/c1-6-10-11-23(8-3)12-14-20-16-15(17(25)21-19(27)22(16)5)24(14)13(7-2)18(26)28-9-4/h13H,6-12H2,1-5H3,(H,21,25,27)/p+1/t13-/m1/s1
InChIKeyIDHUUEADPRQQIT-CYBMUJFWSA-O
MW394.50 g/mol
LogP0.14
Rot. Bonds10

About butyl-[[7-[(2R)-1-ethoxy-1-oxobutan-2-yl]-3-methyl-2,6-dioxopurin-8-yl]methyl]-ethylazanium

butyl-[[7-[(2R)-1-ethoxy-1-oxobutan-2-yl]-3-methyl-2,6-dioxopurin-8-yl]methyl]-ethylazanium (PubChem CID 7137255) has the molecular formula C19H32N5O4+ and a molecular weight of 394.50 g/mol. Its IUPAC name is butyl-[[7-[(2R)-1-ethoxy-1-oxobutan-2-yl]-3-methyl-2,6-dioxopurin-8-yl]methyl]-ethylazanium.

Molecular Properties

Compound Namebutyl-[[7-[(2R)-1-ethoxy-1-oxobutan-2-yl]-3-methyl-2,6-dioxopurin-8-yl]methyl]-ethylazanium
PubChem CID7137255
Molecular FormulaC19H32N5O4+
Molecular Weight394.50 g/mol
Exact Mass394.24
IUPAC Namebutyl-[[7-[(2R)-1-ethoxy-1-oxobutan-2-yl]-3-methyl-2,6-dioxopurin-8-yl]methyl]-ethylazanium
SMILESCCCC[NH+](CC)Cc1nc2c(c(=O)[nH]c(=O)n2C)n1[C@H](CC)C(=O)OCC
InChIInChI=1S/C19H31N5O4/c1-6-10-11-23(8-3)12-14-20-16-15(17(25)21-19(27)22(16)5)24(14)13(7-2)18(26)28-9-4/h13H,6-12H2,1-5H3,(H,21,25,27)/p+1/t13-/m1/s1
InChIKeyIDHUUEADPRQQIT-CYBMUJFWSA-O
XLogP0.14
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze butyl-[[7-[(2R)-1-ethoxy-1-oxobutan-2-yl]-3-methyl-2,6-dioxopurin-8-yl]methyl]-ethylazanium with MolForge

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Launch Full Analysis

Related Compounds

(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)methyl-butyl-ethylazanium
CID 7137117
ethyl (2R)-2-(3-methyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylbutanoate
CID 1108929
ethyl 2-(3-methyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylbutanoate
CID 3111705
ethyl (2R)-2-[8-[(dipropylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]-3-oxobutanoate
CID 7137268
diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]-2-undecylpropanedioate
CID 67650435
8-amino-7-[(2R)-butan-2-yl]-3-methylpurine-2,6-dione
CID 776144
ethyl 4-[(7-butyl-3-methyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate
CID 3241068
ethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate
CID 3097617
ethyl (2R)-2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylbutanoate
CID 1004882
ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3120051
ethyl 2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
CID 3125687
pentyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate
CID 3093805

Frequently Asked Questions

What is the IUPAC name of butyl-[[7-[(2R)-1-ethoxy-1-oxobutan-2-yl]-3-methyl-2,6-dioxopurin-8-yl]methyl]-ethylazanium?
The IUPAC name of butyl-[[7-[(2R)-1-ethoxy-1-oxobutan-2-yl]-3-methyl-2,6-dioxopurin-8-yl]methyl]-ethylazanium (CID 7137255) is butyl-[[7-[(2R)-1-ethoxy-1-oxobutan-2-yl]-3-methyl-2,6-dioxopurin-8-yl]methyl]-ethylazanium.
What is the SMILES notation for butyl-[[7-[(2R)-1-ethoxy-1-oxobutan-2-yl]-3-methyl-2,6-dioxopurin-8-yl]methyl]-ethylazanium?
The canonical SMILES for butyl-[[7-[(2R)-1-ethoxy-1-oxobutan-2-yl]-3-methyl-2,6-dioxopurin-8-yl]methyl]-ethylazanium is CCCC[NH+](CC)Cc1nc2c(c(=O)[nH]c(=O)n2C)n1[C@H](CC)C(=O)OCC.
What is the InChIKey of butyl-[[7-[(2R)-1-ethoxy-1-oxobutan-2-yl]-3-methyl-2,6-dioxopurin-8-yl]methyl]-ethylazanium?
The InChIKey is IDHUUEADPRQQIT-CYBMUJFWSA-O. The full InChI is InChI=1S/C19H31N5O4/c1-6-10-11-23(8-3)12-14-20-16-15(17(25)21-19(27)22(16)5)24(14)13(7-2)18(26)28-9-4/h13H,6-12H2,1-5H3,(H,21,25,27)/p+1/t13-/m1/s1.
What are the key properties of butyl-[[7-[(2R)-1-ethoxy-1-oxobutan-2-yl]-3-methyl-2,6-dioxopurin-8-yl]methyl]-ethylazanium?
butyl-[[7-[(2R)-1-ethoxy-1-oxobutan-2-yl]-3-methyl-2,6-dioxopurin-8-yl]methyl]-ethylazanium has a molecular weight of 394.50 g/mol, XLogP of 0.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[[7-[(2R)-1-ethoxy-1-oxobutan-2-yl]-3-methyl-2,6-dioxopurin-8-yl]methyl]-ethylazanium is sourced from PubChem (CID 7137255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).