(Q27260754)

Ketotrexate (English)

17 November 2016

chemical formula

C₂₁H₂₇N₇O₆

1 reference

Ketotrexate (English)

17 November 2016

canonical SMILES

CN1C(CNC2=C1C(=O)N=C(N2)N)CCNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O

1 reference

Ketotrexate (English)

17 November 2016

isomeric SMILES

CN1C(CNC2=C1C(=O)N=C(N2)N)CCNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

1 reference

Ketotrexate (English)

InChI=1S/C21H27N7O6/c1-28-13(10-24-17-16(28)19(32)27-21(22)26-17)8-9-23-12-4-2-11(3-5-12)18(31)25-14(20(33)34)6-7-15(29)30/h2-5,13-14,23H,6-10H2,1H3,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/t13?,14-/m0/s1

17 November 2016

Identifiers

InChI

1 reference

Ketotrexate (English)

KCPBTDJBDDCNQE-KZUDCZAMSA-N

17 November 2016

InChIKey

1 reference

Global Substance Registration System

Ketotrexate (English)

17 November 2016

1 reference

UNII

504RN634MM

ketotrexate (English)

17 November 2016

1 reference

N-(4-((2-(2-Amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl)ethyl)amino)benzoyl)-L-glutamic Acid (English)

17 November 2016

1 reference

Ketotrexate (English)

17 November 2016

1 reference

KETOTREXATE (English)

DSSTOX compound identifier

17 November 2016

DSSTox substance ID

DTXSID40966570

0 references

0 references

1 reference

Global Substance Registration System

UNII

504RN634MM

ketotrexate (English)