KNI-1039

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C47H61N9O12S
Molecular Weight	976.105
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CNC(=O)CCCC(=O)O[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)COC4=C(C)C=CC=C4C)C(=O)N5CSC(C)(C)[C@H]5C(=O)NC(C)(C)C)O2)C(=O)NC1=O

InChI

InChIKey=ZNOCHZVUAKTEPH-YDWIMUEDSA-N

InChI=1S/C47H61N9O12S/c1-27-14-12-15-28(2)39(27)66-25-35(58)50-32(20-30-16-10-9-11-17-30)40(44(63)56-26-69-47(7,8)41(56)43(62)52-46(4,5)6)68-37(59)19-13-18-34(57)49-22-38(60)65-24-33-31(53-54-48)21-36(67-33)55-23-29(3)42(61)51-45(55)64/h9-12,14-17,23,31-33,36,40-41H,13,18-22,24-26H2,1-8H3,(H,49,57)(H,50,58)(H,52,62)(H,51,61,64)/t31-,32-,33+,36+,40-,41+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C47H61N9O12S
Molecular Weight	976.105
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	6 / 6
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 09:45:05 GMT 2023` Edited by `admin` on `Sat Dec 16 09:45:05 GMT 2023`
Record UNII	W4YMN7T4MX
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

KNI-1039

Code

English

KNI1039

Code

English

3'-AZIDO-5'-O-(2-(5-(1(S)-(4(R)-(N-TERT-BUTYLCARBAMOYL)-5,5-DIMETHYLTHIAZOLIDIN-3-YLCARBONYL)-2(S)-(2-(2,6-DIMETHYLPHENOXY)ACETAMIDO)-3-PHENYLPROPOXY)-5-OXOPENTANAMIDO)ACETYL)-3'-DEOXYTHYMIDINE

Systematic Name

English

((2S,3S)-1-((4R)-4-(TERT-BUTYLCARBAMOYL)-5,5-DIMETHYL-1,3-THIAZOLIDIN-3-YL)-3-((2-(2,6-DIMETHYLPHENOXY)ACETYL)AMINO)-1-OXO-4-PHENYLBUTAN-2-YL) 5-((2-(((2S,3S,5R)-3-AZIDO-5-(5-METHYL-2,4-DIOXOPYRIMIDIN-1-YL)OXOLAN-2-YL)METHOXY)-2-OXOETHYL)AMINO)-5-OXOPENT

Systematic Name

English

GLYCINE, N-(5-((1S,2S)-1-(((4R)-4-(((1,1-DIMETHYLETHYL)AMINO)CARBONYL)-5,5-DIMETHYL-3-THIAZOLIDINYL)CARBONYL)-2-(((2,6-DIMETHYLPHENOXY)ACETYL)AMINO)-3-PHENYLPROPOXY)-1,5-DIOXOPENTYL)-, 5'-ESTER WITH 3'-AZIDO-3'-DEOXYTHYMIDINE

Systematic Name

English

Code System Code Type Description

CAS

288847-54-1

Created by admin on Sat Dec 16 09:45:05 GMT 2023 , Edited by admin on Sat Dec 16 09:45:05 GMT 2023

SUPERSEDED

FDA UNII

W4YMN7T4MX

Created by admin on Sat Dec 16 09:45:05 GMT 2023 , Edited by admin on Sat Dec 16 09:45:05 GMT 2023

PRIMARY

CAS

288399-76-8

Created by admin on Sat Dec 16 09:45:05 GMT 2023 , Edited by admin on Sat Dec 16 09:45:05 GMT 2023

PRIMARY

PUBCHEM

3003247

Created by admin on Sat Dec 16 09:45:05 GMT 2023 , Edited by admin on Sat Dec 16 09:45:05 GMT 2023

PRIMARY

Related Record Type Details


					W4YMN7T4MX

KNI-1039

ACTIVE MOIETY