[2-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methylsulfanyl]-2-oxoethyl]-triethylazanium

C16H25ClN5O3S+ — CID 54322270

IUPAC[2-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methylsulfanyl]-2-oxoethyl]-triethylazanium
SMILESCC[N+](CC)(CC)CC(=O)SCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H25ClN5O3S/c1-6-22(7-2,8-3)9-11(23)26-10-21-12-13(18-15(21)17)19(4)16(25)20(5)14(12)24/h6-10H2,1-5H3/q+1
InChIKeyLYONZHAMEOUFIP-UHFFFAOYSA-N
MW402.93 g/mol
LogP1.18
Rot. Bonds7

About [2-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methylsulfanyl]-2-oxoethyl]-triethylazanium

[2-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methylsulfanyl]-2-oxoethyl]-triethylazanium (PubChem CID 54322270) has the molecular formula C16H25ClN5O3S+ and a molecular weight of 402.93 g/mol. Its IUPAC name is [2-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methylsulfanyl]-2-oxoethyl]-triethylazanium.

Molecular Properties

Compound Name[2-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methylsulfanyl]-2-oxoethyl]-triethylazanium
PubChem CID54322270
Molecular FormulaC16H25ClN5O3S+
Molecular Weight402.93 g/mol
Exact Mass402.14
IUPAC Name[2-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methylsulfanyl]-2-oxoethyl]-triethylazanium
SMILESCC[N+](CC)(CC)CC(=O)SCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H25ClN5O3S/c1-6-22(7-2,8-3)9-11(23)26-10-21-12-13(18-15(21)17)19(4)16(25)20(5)14(12)24/h6-10H2,1-5H3/q+1
InChIKeyLYONZHAMEOUFIP-UHFFFAOYSA-N
XLogP1.18
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 3239845
ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 703754
7-but-2-ynyl-8-chloro-1,3-dimethylpurine-2,6-dione
CID 22029437
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide
CID 8017982
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2R)-octan-2-yl]acetamide
CID 9201830
8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 3423196
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 8017988
dipotassium;4-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]benzonitrile;carbonate
CID 159420725
3-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51311592
N-(tert-butylcarbamoyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 2513556
7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
CID 598171
N-(4-butylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 8018118

Frequently Asked Questions

What is the IUPAC name of [2-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methylsulfanyl]-2-oxoethyl]-triethylazanium?
The IUPAC name of [2-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methylsulfanyl]-2-oxoethyl]-triethylazanium (CID 54322270) is [2-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methylsulfanyl]-2-oxoethyl]-triethylazanium.
What is the SMILES notation for [2-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methylsulfanyl]-2-oxoethyl]-triethylazanium?
The canonical SMILES for [2-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methylsulfanyl]-2-oxoethyl]-triethylazanium is CC[N+](CC)(CC)CC(=O)SCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of [2-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methylsulfanyl]-2-oxoethyl]-triethylazanium?
The InChIKey is LYONZHAMEOUFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN5O3S/c1-6-22(7-2,8-3)9-11(23)26-10-21-12-13(18-15(21)17)19(4)16(25)20(5)14(12)24/h6-10H2,1-5H3/q+1.
What are the key properties of [2-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methylsulfanyl]-2-oxoethyl]-triethylazanium?
[2-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methylsulfanyl]-2-oxoethyl]-triethylazanium has a molecular weight of 402.93 g/mol, XLogP of 1.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methylsulfanyl]-2-oxoethyl]-triethylazanium is sourced from PubChem (CID 54322270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).