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4-[5-(6-sulfanylidene-3H-purin-9-yl)pentanoylamino]phthalic acid

4-[5-(6-sulfanylidene-3H-purin-9-yl)pentanoylamino]phthalic acid

Systemtic Name:4-[5-(6-sulfanylidene-3H-purin-9-yl)pentanoylamino]phthalic acid
Openeye Name:4-[5-(6-thioxo-3H-purin-9-yl)pentanoylamino]phthalic acid
CAS Name:4-[[1-oxo-5-(6-sulfanylidene-3H-purin-9-yl)pentyl]amino]phthalic acid
IUPAC Name:4-[5-(6-sulfanylidene-3H-purin-9-yl)pentanoylamino]phthalic acid
Traditional Name:4-[5-(6-thioxo-3H-purin-9-yl)pentanoylamino]phthalic acid
Formula: C18H17N5O5S
MolecularWeight: 415.42308
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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1NC(=O)CCCCN2C=NC3=C2NC=NC3=S)C(=O)O)C(=O)O


Isomeric SMILES

C1=CC(=C(C=C1NC(=O)CCCCN2C=NC3=C2NC=NC3=S)C(=O)O)C(=O)O


InChI

InChI=1S/C18H17N5O5S/c24-13(22-10-4-5-11(17(25)26)12(7-10)18(27)28)3-1-2-6-23-9-21-14-15(23)19-8-20-16(14)29/h4-5,7-9H,1-3,6H2,(H,22,24)(H,25,26)(H,27,28)(H,19,20,29)


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