8-chloro-1,3-dimethyl-7-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]purine-2,6-dione

C16H14ClN5O5S — CID 4787258

IUPAC8-chloro-1,3-dimethyl-7-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2CCN2C(=O)c3ccccc3S2(=O)=O)n(C)c1=O
InChIInChI=1S/C16H14ClN5O5S/c1-19-12-11(14(24)20(2)16(19)25)21(15(17)18-12)7-8-22-13(23)9-5-3-4-6-10(9)28(22,26)27/h3-6H,7-8H2,1-2H3
InChIKeyGTRZVBOKPAXSJR-UHFFFAOYSA-N
MW423.84 g/mol
LogP-0.07
Rot. Bonds3

About 8-chloro-1,3-dimethyl-7-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]purine-2,6-dione

8-chloro-1,3-dimethyl-7-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]purine-2,6-dione (PubChem CID 4787258) has the molecular formula C16H14ClN5O5S and a molecular weight of 423.84 g/mol. Its IUPAC name is 8-chloro-1,3-dimethyl-7-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1,3-dimethyl-7-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]purine-2,6-dione
PubChem CID4787258
Molecular FormulaC16H14ClN5O5S
Molecular Weight423.84 g/mol
Exact Mass423.04
IUPAC Name8-chloro-1,3-dimethyl-7-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2CCN2C(=O)c3ccccc3S2(=O)=O)n(C)c1=O
InChIInChI=1S/C16H14ClN5O5S/c1-19-12-11(14(24)20(2)16(19)25)21(15(17)18-12)7-8-22-13(23)9-5-3-4-6-10(9)28(22,26)27/h3-6H,7-8H2,1-2H3
InChIKeyGTRZVBOKPAXSJR-UHFFFAOYSA-N
XLogP-0.07
TPSA116.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.84
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8-chloro-1,3-dimethyl-7-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]purine-2,6-dione with MolForge

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Related Compounds

7-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]-1,3-dimethylpurine-2,6-dione
CID 2950789
8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 3239845
8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 573058
7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
CID 598171
8-chloro-7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 51190460
N-(2-acetylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 8017989
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide
CID 1497284
7-but-2-ynyl-8-chloro-1,3-dimethylpurine-2,6-dione
CID 22029437
7-[(4-aminoquinazolin-2-yl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
CID 27912028
8-chloro-7-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 24665435
8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 3423196
2-(3-aminobutyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 117030066

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1,3-dimethyl-7-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]purine-2,6-dione?
The IUPAC name of 8-chloro-1,3-dimethyl-7-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]purine-2,6-dione (CID 4787258) is 8-chloro-1,3-dimethyl-7-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]purine-2,6-dione.
What is the SMILES notation for 8-chloro-1,3-dimethyl-7-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]purine-2,6-dione?
The canonical SMILES for 8-chloro-1,3-dimethyl-7-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]purine-2,6-dione is Cn1c(=O)c2c(nc(Cl)n2CCN2C(=O)c3ccccc3S2(=O)=O)n(C)c1=O.
What is the InChIKey of 8-chloro-1,3-dimethyl-7-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]purine-2,6-dione?
The InChIKey is GTRZVBOKPAXSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O5S/c1-19-12-11(14(24)20(2)16(19)25)21(15(17)18-12)7-8-22-13(23)9-5-3-4-6-10(9)28(22,26)27/h3-6H,7-8H2,1-2H3.
What are the key properties of 8-chloro-1,3-dimethyl-7-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]purine-2,6-dione?
8-chloro-1,3-dimethyl-7-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]purine-2,6-dione has a molecular weight of 423.84 g/mol, XLogP of -0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,3-dimethyl-7-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]purine-2,6-dione is sourced from PubChem (CID 4787258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).