IDETREXED TRISODIUM

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 Search

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 `Sat Dec 16 15:19:41 UTC 2023` Edited by `admin` on `Sat Dec 16 15:19:41 UTC 2023`
Record UNII	7OLN2U0MXI
Record Status	`Validated (UNII)`
Record Version

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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