S-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl] 2-(dimethylamino)ethanethioate

C12H17N5O3S — CID 23455306

IUPACS-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl] 2-(dimethylamino)ethanethioate
SMILESCN(C)CC(=O)SCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C12H17N5O3S/c1-14(2)5-8(18)21-7-17-6-13-10-9(17)11(19)16(4)12(20)15(10)3/h6H,5,7H2,1-4H3
InChIKeyBPZIWWFBVJDGLY-UHFFFAOYSA-N
MW311.37 g/mol
LogP-0.79
Rot. Bonds4

About S-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl] 2-(dimethylamino)ethanethioate

S-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl] 2-(dimethylamino)ethanethioate (PubChem CID 23455306) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is S-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl] 2-(dimethylamino)ethanethioate.

Molecular Properties

Compound NameS-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl] 2-(dimethylamino)ethanethioate
PubChem CID23455306
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC NameS-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl] 2-(dimethylamino)ethanethioate
SMILESCN(C)CC(=O)SCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C12H17N5O3S/c1-14(2)5-8(18)21-7-17-6-13-10-9(17)11(19)16(4)12(20)15(10)3/h6H,5,7H2,1-4H3
InChIKeyBPZIWWFBVJDGLY-UHFFFAOYSA-N
XLogP-0.79
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 5-0.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze S-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl] 2-(dimethylamino)ethanethioate with MolForge

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Related Compounds

7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
CID 54398406
4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methoxy]-N,N-dimethylbutanamide
CID 23455270
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 121334074
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 28328
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-N-ethyl-3-hydroxybutanamide
CID 110176026

Frequently Asked Questions

What is the IUPAC name of S-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl] 2-(dimethylamino)ethanethioate?
The IUPAC name of S-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl] 2-(dimethylamino)ethanethioate (CID 23455306) is S-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl] 2-(dimethylamino)ethanethioate.
What is the SMILES notation for S-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl] 2-(dimethylamino)ethanethioate?
The canonical SMILES for S-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl] 2-(dimethylamino)ethanethioate is CN(C)CC(=O)SCn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of S-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl] 2-(dimethylamino)ethanethioate?
The InChIKey is BPZIWWFBVJDGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3S/c1-14(2)5-8(18)21-7-17-6-13-10-9(17)11(19)16(4)12(20)15(10)3/h6H,5,7H2,1-4H3.
What are the key properties of S-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl] 2-(dimethylamino)ethanethioate?
S-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl] 2-(dimethylamino)ethanethioate has a molecular weight of 311.37 g/mol, XLogP of -0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl] 2-(dimethylamino)ethanethioate is sourced from PubChem (CID 23455306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).