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CAS 1639411-87-2 9-Azido-Neu5DAz molecular structure lightbox
CAS RN: 1639411-87-2

9-Azido-Neu5DAz

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250404 5mg / 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1639411-87-2
  • Purity/Analytical Methods: >99.0%
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1639411-87-2 / (2R,4S,5R,6R)-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-2,4-dihydroxy-5-[3-(3-methyldiazirin-3-yl)propanoylamino]oxane-2-carboxylic acid

Standard CAS: 1639411-87-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1639411-87-2
Multi CAS
No
Molecular Formula
C14H22N6O8
Molecular Weight
402.360000
Exact Mass
402.149912
SMILES
CC1(N=N1)CCC(=O)N[C@@H]2[C@H](C[C@@](O[C@H]2[C@@H]([C@@H](CN=[N+]=[N-])O)O)(C(=O)O)O)O
InChI
InChI=1S/C14H22N6O8/c1-13(18-19-13)3-2-8(23)17-9-6(21)4-14(27,12(25)26)28-11(9)10(24)7(22)5-16-20-15/h6-7,9-11,21-22,24,27H,2-5H2,1H3,(H,17,23)(H,25,26)/t6-,7+,9+,10+,11+,14+/m0/s1
InChIKey
VHQQNRUSBGYPTK-JFWPBOEBSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.86
Rotatable bonds
9
H-bond acceptors
10
H-bond donors
6
Molar refractivity
88.53
TPSA
230.03

LogP / Solubility

WLOGP
-1.61
MLOGP
-1.39
XLogP3
-1.3
Consensus LogP
-1.43
Log S (ESOL)
-0.73
Class (ESOL)
Very soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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