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Details

Stereochemistry ABSOLUTE
Molecular Formula C61H62N10O18S4
Molecular Weight 1351.461
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 3
Charge -4

SHOW SMILES / InChI
Structure of N-nitroso-pafolacianine

SMILES

CC1(C)\C(=C/C=C2\CCCC(\C=C\C3=[N+](CCCCS([O-])(=O)=O)C4=CC=C(C=C4C3(C)C)S([O-])(=O)=O)=C2OC5=CC=C(C[C@H](NC(=O)C6=CC=C(C=C6)N(CC7=NC8=C(N=C7)N=C(N)NC8=O)N=O)C([O-])=O)C=C5)N(CCCCS([O-])(=O)=O)C9=CC=C(C=C19)S([O-])(=O)=O

InChI

InChIKey=LRYSGPSBJDDUCW-DYVQZXGMSA-J
InChI=1S/C61H66N10O18S4/c1-60(2)46-33-44(92(83,84)85)22-24-49(46)69(28-5-7-30-90(77,78)79)51(60)26-16-38-10-9-11-39(17-27-52-61(3,4)47-34-45(93(86,87)88)23-25-50(47)70(52)29-6-8-31-91(80,81)82)54(38)89-43-20-12-37(13-21-43)32-48(58(74)75)65-56(72)40-14-18-42(19-15-40)71(68-76)36-41-35-63-55-53(64-41)57(73)67-59(62)66-55/h12-27,33-35,48H,5-11,28-32,36H2,1-4H3,(H8-,62,63,65,66,67,72,73,74,75,77,78,79,80,81,82,83,84,85,86,87,88)/p-4/t48-/m0/s1

HIDE SMILES / InChI

Molecular Formula C61H62N10O18S4
Molecular Weight 1351.461
Charge -4
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 3
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 18:34:10 GMT 2025
Edited
by admin
on Wed Apr 02 18:34:10 GMT 2025
Record UNII
PD2DP445TC
Record Status Validated (UNII)
Record Version
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Name Type Language
N-nitroso-pafolacianine
Preferred Name English
Code System Code Type Description
FDA UNII
PD2DP445TC
Created by admin on Wed Apr 02 18:34:10 GMT 2025 , Edited by admin on Wed Apr 02 18:34:10 GMT 2025
PRIMARY
PUBCHEM
171390093
Created by admin on Wed Apr 02 18:34:10 GMT 2025 , Edited by admin on Wed Apr 02 18:34:10 GMT 2025
PRIMARY
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