2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid

C17H15ClN4O6S — CID 1345840

IUPAC2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid
SMILESCn1c(=O)c2c(nc(SCC(=O)O)n2Cc2cc3c(cc2Cl)OCO3)n(C)c1=O
InChIInChI=1S/C17H15ClN4O6S/c1-20-14-13(15(25)21(2)17(20)26)22(16(19-14)29-6-12(23)24)5-8-3-10-11(4-9(8)18)28-7-27-10/h3-4H,5-7H2,1-2H3,(H,23,24)
InChIKeySUMWHPTWHDLUCN-UHFFFAOYSA-N
MW438.85 g/mol
LogP1.04
Rot. Bonds5

About 2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid

2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid (PubChem CID 1345840) has the molecular formula C17H15ClN4O6S and a molecular weight of 438.85 g/mol. Its IUPAC name is 2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid
PubChem CID1345840
Molecular FormulaC17H15ClN4O6S
Molecular Weight438.85 g/mol
Exact Mass438.04
IUPAC Name2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid
SMILESCn1c(=O)c2c(nc(SCC(=O)O)n2Cc2cc3c(cc2Cl)OCO3)n(C)c1=O
InChIInChI=1S/C17H15ClN4O6S/c1-20-14-13(15(25)21(2)17(20)26)22(16(19-14)29-6-12(23)24)5-8-3-10-11(4-9(8)18)28-7-27-10/h3-4H,5-7H2,1-2H3,(H,23,24)
InChIKeySUMWHPTWHDLUCN-UHFFFAOYSA-N
XLogP1.04
TPSA117.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.85
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid with MolForge

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Related Compounds

4-((4-(carboxymethyl) cyclohexyl) thio)-1-((6-chloro-1,3-benzodioxol-5-yl) methyl)-2-propyl-1H-imidazole-5-carboxylic acid
CID 9827093
N-Benzo[1,3]dioxol-5-ylmethyl-2-(7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl)-acetamide
CID 656070
8-(Benzo[1,3]dioxol-5-ylmethoxy)-7-(2-chloro-benzyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 1271699
2-({7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}thio)propanoic acid
CID 2898343
Cambridge id 6266347
CID 1348125
8-[(1,3-benzodioxol-5-ylmethyl)amino]-7-(2-chlorobenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 657745
N-Benzo[1,3]dioxol-5-ylmethyl-2-[7-(4-chloro-benzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl]-acetamide
CID 1083121
N-Benzo[1,3]dioxol-5-ylmethyl-2-[7-(4-fluoro-benzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl]-acetamide
CID 1083159
7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-8-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-3,7-dihydro-1H-purine-2,6-dione
CID 1239273
8-[(1,3-benzodioxol-5-ylmethyl)amino]-7-(2-chloro-6-fluorobenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3834831
3-[(6-Chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methylsulfanyl]-2-phenylsulfanylimidazole-4-carboxylic acid
CID 9828738
3-[(6-Chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methylsulfanyl]imidazole-4-carboxylic acid
CID 9845708

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid?
The IUPAC name of 2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid (CID 1345840) is 2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid?
The canonical SMILES for 2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid is Cn1c(=O)c2c(nc(SCC(=O)O)n2Cc2cc3c(cc2Cl)OCO3)n(C)c1=O.
What is the InChIKey of 2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid?
The InChIKey is SUMWHPTWHDLUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O6S/c1-20-14-13(15(25)21(2)17(20)26)22(16(19-14)29-6-12(23)24)5-8-3-10-11(4-9(8)18)28-7-27-10/h3-4H,5-7H2,1-2H3,(H,23,24).
What are the key properties of 2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid?
2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid has a molecular weight of 438.85 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetic acid is sourced from PubChem (CID 1345840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).