Vitas-M small molecule compound

{[7-(4-chlorobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}acetic acid

Catalog ID
STK014577
SMILES OC(=O)CSc1nc2c(n1Cc1ccc(cc1)Cl)c(=O)[nH]c(=O)n2C

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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.

We do not supply quantities above 5 g.

Structure and other identifiers

2D representation rendered from the SMILES, with core physicochemical data.
Formula C15H13ClN4O4S MW 380.81 g/mol Purity >90% as per NMR
InChI
InChI=1S/C15H13ClN4O4S/c1-19-12-11(13(23)18-14(19)24)20(15(17-12)25-7-10(21)22)6-8-2-4-9(16)5-3-8/h2-5H,6-7H2,1H3,(H,21,22)(H,18,23,24)
InChIKey
PAGTXTOWLQXRJX-UHFFFAOYSA-N
Synonyms
313479-84-4
((7(4chlorobenzyl)3methyl26dioxo2367tetrahydro1Hpurin8yl)sulfanyl)aceticacid
((7(4CHLOROBENZYL)6HYDROXY3METHYL2OXO37DIHYDRO2HPURIN8YL)SULFANYL)ACETICACID
2((7(4chlorobenzyl)3methyl26dioxo2367tetrahydro1Hpurin8yl)thio)aceticacid
2(7((4CHLOROPHENYL)METHYL)3METHYL26DIOXOPURIN8YL)SULFANYLACETICACID
313479844
CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)O)CC3=CC=C(C=C3)Cl
InChI=1SC15H13ClN4O4Sc1191211(13(23)1814(19)24)20(15(1712)25710(21)22)68249(16)538h25H67H21H3(H2122)(H182324)
MFCD01051146
OC(=O)CSc1nc2c(n1Cc1ccc(cc1)Cl)c(=O)(nH)c(=O)n2C
STK014577
ZINC4032260

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Available files

Download the SDF, MOL, 3D structure and SDS documents from Vitas-M.