99MTC-ETHYLENEDIAMINE N,N'-DIACETIC ACID/HYDRAZINONICOTINAMIDE-TYR3-OCTREOTIDE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C55H70N13O12S2.C6H10N2O4.Cl.Tc.HO
Molecular Weight	1494.875
Optical Activity	UNSPECIFIED
Defined Stereocenters	10 / 10
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 99MTC-ETHYLENEDIAMINE N,N'-DIACETIC ACID/HYDRAZINONICOTINAMIDE-TYR3-OCTREOTIDE

Structure Search

SMILES

[OH-].[Cl-].[99Tc+5].[O-]C(=O)CNCCNCC([O-])=O.C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C3=CN=C(NN)C=C3)C(=O)N[C@@H](CC4=CC=C([O-])C=C4)C(=O)N[C@H](CC5=CNC6=C5C=CC=C6)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1

InChI

InChIKey=LGXRRVXXRJRTHK-CWTMBVSESA-I

InChI=1S/C55H71N13O12S2.C6H12N2O4.ClH.H2O.Tc/c1-30(70)43(27-69)64-54(79)45-29-82-81-28-44(65-51(76)40(22-32-10-4-3-5-11-32)61-48(73)34-17-20-46(68-57)59-25-34)53(78)62-41(23-33-15-18-36(72)19-16-33)50(75)63-42(24-35-26-58-38-13-7-6-12-37(35)38)52(77)60-39(14-8-9-21-56)49(74)67-47(31(2)71)55(80)66-45;9-5(10)3-7-1-2-8-4-6(11)12;;;/h3-7,10-13,15-20,25-26,30-31,39-45,47,58,69-72H,8-9,14,21-24,27-29,56-57H2,1-2H3,(H,59,68)(H,60,77)(H,61,73)(H,62,78)(H,63,75)(H,64,79)(H,65,76)(H,66,80)(H,67,74);7-8H,1-4H2,(H,9,10)(H,11,12);1H;1H2;/q;;;;+5/p-5/t30-,31-,39+,40-,41+,42-,43-,44+,45+,47+;;;;/m1..../s1/i;;;;1+1

HIDE SMILES / InChI

Molecular Formula	Tc
Molecular Weight	98.9063
Charge	5
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	HO
Molecular Weight	17.0073
Charge	-1
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C6H10N2O4
Molecular Weight	174.1546
Charge	-2
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C55H69N13O12S2
Molecular Weight	1168.346
Charge	-2
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	10 / 10
E/Z Centers	2
Optical Activity	UNSPECIFIED

Molecular Formula	ClH
Molecular Weight	36.461
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 14:26:49 GMT 2023` Edited by `admin` on `Sat Dec 16 14:26:49 GMT 2023`
Record UNII	534I87AT7J
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

99MTC-ETHYLENEDIAMINE N,N'-DIACETIC ACID/HYDRAZINONICOTINAMIDE-TYR3-OCTREOTIDE

Common Name

English

99MTC-HYNIC (TYR3)-OCTREOTIDE

Common Name

English

HYNIC (TYR3)-OCTREOTIDE TECHNETIUM TC-99M

Common Name

English

Classification Tree Code System Code

FDA ORPHAN DRUG

661918