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CAS 1339202-33-3 Diazo Biotin-PEG3-Azide molecular structure lightbox
CAS RN: 1339202-33-3

Diazo Biotin-PEG3-Azide

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4 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260417 10mg Out of stock Inquiry
Batchno.20250413 1mg Out of stock Inquiry
Batchno.20260317 5mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251116 5mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS1339202-33-3
  • Purity/Analytical Methods: >99.0%
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1339202-33-3 / N-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[[5-(2-azidoethyl)-2-hydroxyphenyl]diazenyl]benzamide

Standard CAS: 1339202-33-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1339202-33-3
Multi CAS
No
Molecular Formula
C33H45N9O7S
Molecular Weight
711.800000
Exact Mass
711.316266
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCNC(=O)C3=CC=C(C=C3)N=NC4=C(C=CC(=C4)CCN=[N+]=[N-])O)NC(=O)N2
InChI
InChI=1S/C33H45N9O7S/c34-42-37-12-11-23-5-10-28(43)26(21-23)41-40-25-8-6-24(7-9-25)32(45)36-14-16-48-18-20-49-19-17-47-15-13-35-30(44)4-2-1-3-29-31-27(22-50-29)38-33(46)39-31/h5-10,21,27,29,31,43H,1-4,11-20,22H2,(H,35,44)(H,36,45)(H2,38,39,46)/t27-,29-,31-/m0/s1
InChIKey
VQJUOWXTLWKWGJ-JLHXZSQLSA-N

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
12
Fraction Csp3
0.55
Rotatable bonds
23
H-bond acceptors
11
H-bond donors
5
Molar refractivity
188.2
TPSA
220.73

LogP / Solubility

WLOGP
4.28
MLOGP
3.83
XLogP3
3.2
Consensus LogP
3.77
Log S (ESOL)
-5.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.6
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)
-4.02

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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