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CAS 2107273-78-7 N-(m-PEG4)-N’-(Biotin-PEG2-Amido-PEG4)-Cy5 molecular structure lightbox
CAS RN: 2107273-78-7

N-(m-PEG4)-N’-(Biotin-PEG2-Amido-PEG4)-Cy5

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Batchno.20250109 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS2107273-78-7
  • Purity/Analytical Methods: >99.0%
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2107273-78-7 / 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[3-[2-[2-[2-[2-[(2E)-2-[(2E,4E)-5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]pentanamide chloride

Standard CAS: 2107273-78-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2107273-78-7
Multi CAS
No
Molecular Formula
C61H93ClN6O13S
Molecular Weight
1185.900000
Exact Mass
1184.620986
SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=C/C=C/C=C/3\C(C4=CC=CC=C4N3CCOCCOCCOCCOCCC(=O)NCCOCCOCCNC(=O)CCCC[C@@H]5[C@H]6[C@@H](CS5)NC(=O)N6)(C)C)CCOCCOCCOCCOC)C.[Cl-]
InChI
InChI=1S/C61H92N6O13S.ClH/c1-60(2)48-15-9-11-17-51(48)66(26-31-75-38-41-79-44-43-77-34-33-71-5)54(60)20-7-6-8-21-55-61(3,4)49-16-10-12-18-52(49)67(55)27-32-76-39-42-80-46-45-78-40-35-72-28-23-57(69)63-25-30-74-37-36-73-29-24-62-56(68)22-14-13-19-53-58-50(47-81-53)64-59(70)65-58;/h6-12,15-18,20-21,50,53,58H,13-14,19,22-47H2,1-5H3,(H3-,62,63,64,65,68,69,70);1H/t50-,53-,58-;/m1./s1
InChIKey
ABSITZAMSXQWGY-WKGQDVIFSA-N

Computed Properties

Structural Parameters

Heavy atom count
82
Aromatic heavy atom count
12
Fraction Csp3
0.64
Rotatable bonds
44
H-bond acceptors
15
H-bond donors
4
Molar refractivity
316.28
TPSA
197.88

LogP / Solubility

WLOGP
3.01
MLOGP
2.76
XLogP3
3.01
Consensus LogP
2.93
Log S (ESOL)
-6.29
Class (ESOL)
Insoluble
Log S (Ali)
-11.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.14
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-7.82

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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