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Details

Stereochemistry ABSOLUTE
Molecular Formula C20H21BrN8O5
Molecular Weight 533.335
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3-BROMOMETHOTREXATE

SMILES

CN(CC1=NC2=C(N)N=C(N)N=C2N=C1)C3=C(Br)C=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI

InChIKey=RVHHUTDEYCUBRL-LBPRGKRZSA-N
InChI=1S/C20H21BrN8O5/c1-29(8-10-7-24-17-15(25-10)16(22)27-20(23)28-17)13-4-2-9(6-11(13)21)18(32)26-12(19(33)34)3-5-14(30)31/h2,4,6-7,12H,3,5,8H2,1H3,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27,28)/t12-/m0/s1

HIDE SMILES / InChI

Molecular Formula C20H21BrN8O5
Molecular Weight 533.335
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Fri Dec 15 15:08:41 GMT 2023
Edited
by admin
on Fri Dec 15 15:08:41 GMT 2023
Record UNII
I0BNZ2HZZW
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3-BROMOMETHOTREXATE
Common Name English
3'-BROMOMETHOTREXATE
Common Name English
NSC-98580
Code English
GLUTAMIC ACID, N-(3-BROMO-4-(((2,4-DIAMINO-6-PTERIDINYL)METHYL)METHYLAMINO)BENZOYL)-, L-
Systematic Name English
BROMOMETHOTREXATE
Common Name English
L-GLUTAMIC ACID, N-(3-BROMO-4-(((2,4-DIAMINO-6-PTERIDINYL)METHYL)METHYLAMINO)BENZOYL)-
Systematic Name English
Code System Code Type Description
CAS
13082-83-2
Created by admin on Fri Dec 15 15:08:41 GMT 2023 , Edited by admin on Fri Dec 15 15:08:41 GMT 2023
PRIMARY
EPA CompTox
DTXSID40156757
Created by admin on Fri Dec 15 15:08:41 GMT 2023 , Edited by admin on Fri Dec 15 15:08:41 GMT 2023
PRIMARY
FDA UNII
I0BNZ2HZZW
Created by admin on Fri Dec 15 15:08:41 GMT 2023 , Edited by admin on Fri Dec 15 15:08:41 GMT 2023
PRIMARY
NSC
98580
Created by admin on Fri Dec 15 15:08:41 GMT 2023 , Edited by admin on Fri Dec 15 15:08:41 GMT 2023
PRIMARY
PUBCHEM
456130
Created by admin on Fri Dec 15 15:08:41 GMT 2023 , Edited by admin on Fri Dec 15 15:08:41 GMT 2023
PRIMARY