KNI-1293 (Biotin)

CAT: 0013-GTR19245205-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19245205-01Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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Description

KNI-1293 Biotin is a biochemical reagent that can be used as a biomaterial for life science related research and as a sulfonylation reagent for organic synthesis and drug discovery.

CAS Number

2071715-99-4

Smiles

N (C (=O) [C@H]1N (C ([C@H] ([C@H] (CC2=CC=CC=C2) NC (COC3=C (C) C=C (NC (CCCC[C@H]4[C@@]5 ([C@] (CS4) (NC (=O) N5) [H]) [H]) =O) C=C3C) =O) O) =O) CSC1 (C) C) [C@H]6C=7C (C[C@H]6O) =CC=CC7

Molecular Formula

C45H56N6O8S2

Molecular Weight

873.09

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

KNI-1293 Biotin

CAS Number	2071715-99-4
PubChem CID	138376576
IUPAC Name	(4R)-3-[(2S,3S)-3-[[2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-dimethylphenoxy]acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Molecular Formula	C45H56N6O8S2
Molecular Weight	873.1
XLogP	4.1
Topological Polar Surface Area	249
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	16
Heavy Atom Count	61
Formal Charge	0
Complexity	1560

SMILES

CC1=CC(=CC(=C1OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)(C)C)O)C)NC(=O)CCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7

InChI

InChI=1S/C45H56N6O8S2/c1-25-18-29(46-35(53)17-11-10-16-34-38-32(23-60-34)48-44(58)50-38)19-26(2)40(25)59-22-36(54)47-31(20-27-12-6-5-7-13-27)39(55)43(57)51-24-61-45(3,4)41(51)42(56)49-37-30-15-9-8-14-28(30)21-33(37)52/h5-9,12-15,18-19,31-34,37-39,41,52,55H,10-11,16-17,20-24H2,1-4H3,(H,46,53)(H,47,54)(H,49,56)(H2,48,50,58)/t31-,32-,33+,34-,37-,38-,39-,41+/m0/s1

InChIKey

FGRIDPZSJUPACI-SOOZJBRBSA-N

Chemical Structure

2D Structure

CAS: 2071715-99-4

CID: 138376576

Formula: C45H56N6O8S2

MW: 873.1

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	873.1
XLogP3	4.1
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	16
Exact Mass	872.36010511
Monoisotopic Mass	872.36010511
Topological Polar Surface Area	249 Å²
Heavy Atom Count	61
Formal Charge	0
Complexity	1560
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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KNI-1293 (Biotin)

Chemical Information

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