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Chemistry

Mol. Mass

458.5

ALogP

1.98

Rule of 5

Yes

Rule of 3

No
Details
  • SMILES: CN(Cc1ccc2NC(=NC(=O)c2c1)C)c3ccc(s3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
  • InChIKey: IVTVGDXNLFLDRM-HNNXBMFYSA-N
    InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL225071   ChEMBL
raltitrexed

Raltitrexed   Wikipedia

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