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Details

Stereochemistry ABSOLUTE
Molecular Formula C23H35N9O4S
Molecular Weight 533.647
Optical Activity UNSPECIFIED
Defined Stereocenters 3 / 3
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of PHOTOBIOTIN

SMILES

[H][C@]12CS[C@@H](CCCCC(=O)NCCCN(C)CCCNC3=C(C=C(C=C3)N=[N+]=[N-])[N+]([O-])=O)[C@@]1([H])NC(=O)N2

InChI

InChIKey=BRLRJZRHRJEWJY-VCOUNFBDSA-N
InChI=1S/C23H35N9O4S/c1-31(12-4-10-25-17-9-8-16(29-30-24)14-19(17)32(35)36)13-5-11-26-21(33)7-3-2-6-20-22-18(15-37-20)27-23(34)28-22/h8-9,14,18,20,22,25H,2-7,10-13,15H2,1H3,(H,26,33)(H2,27,28,34)/t18-,20-,22-/m0/s1

HIDE SMILES / InChI

Molecular Formula C23H35N9O4S
Molecular Weight 533.647
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 3 / 3
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
53LXX17EV4
Record Status Validated (UNII)
Record Version