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Details

Stereochemistry ABSOLUTE
Molecular Formula C32H30N5O10.3Na
Molecular Weight 713.5774
Optical Activity UNSPECIFIED
Defined Stereocenters 3 / 3
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of IDETREXED TRISODIUM

SMILES

[Na+].[Na+].[Na+].OCC1=NC2=C(C=C3[C@H](CCC3=C2)N(CC#C)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C(=O)N1

InChI

InChIKey=JMUBAMVCKZFETQ-GVNLSHJKSA-K
InChI=1S/C32H33N5O10.3Na/c1-2-13-37(25-10-5-18-14-24-21(15-20(18)25)30(43)36-26(16-38)33-24)19-6-3-17(4-7-19)29(42)35-23(32(46)47)8-11-27(39)34-22(31(44)45)9-12-28(40)41;;;/h1,3-4,6-7,14-15,22-23,25,38H,5,8-13,16H2,(H,34,39)(H,35,42)(H,40,41)(H,44,45)(H,46,47)(H,33,36,43);;;/q;3*+1/p-3/t22-,23+,25+;;;/m1.../s1

HIDE SMILES / InChI

Molecular Formula Na
Molecular Weight 22.9898
Charge 1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C32H30N5O10
Molecular Weight 644.6081
Charge -3
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 3 / 3
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 20:53:17 UTC 2023
Edited
by admin
on Thu Jul 06 20:53:17 UTC 2023
Record UNII
7OLN2U0MXI
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
IDETREXED TRISODIUM
Common Name English
ONX-0801 TRISODIUM
Code English
D-GLUTAMIC ACID, N-(4-(2-PROPYN-1-YL((6S)-4,6,7,8-TETRAHYDRO-2-(HYDROXYMETHYL)-4-OXO-3H-CYCLOPENTA(G)QUINAZOLIN-6-YL)AMINO)BENZOYL)-L-.GAMMA.-GLUTAMYL-, SODIUM SALT (1:3)
Systematic Name English
BGC-945 TRISODIUM
Code English
Code System Code Type Description
CAS
1097638-00-0
Created by admin on Thu Jul 06 20:53:18 UTC 2023 , Edited by admin on Thu Jul 06 20:53:18 UTC 2023
PRIMARY
SMS_ID
100000184028
Created by admin on Thu Jul 06 20:53:18 UTC 2023 , Edited by admin on Thu Jul 06 20:53:18 UTC 2023
PRIMARY
PUBCHEM
136242346
Created by admin on Thu Jul 06 20:53:18 UTC 2023 , Edited by admin on Thu Jul 06 20:53:18 UTC 2023
PRIMARY
EPA CompTox
DTXSID101337118
Created by admin on Thu Jul 06 20:53:18 UTC 2023 , Edited by admin on Thu Jul 06 20:53:18 UTC 2023
PRIMARY
FDA UNII
7OLN2U0MXI
Created by admin on Thu Jul 06 20:53:18 UTC 2023 , Edited by admin on Thu Jul 06 20:53:18 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE
Related Record Type Details
ACTIVE MOIETY