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CAS 108708-22-1 6-deoxy-N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)aminoglucose molecular structure lightbox
CAS RN: 108708-22-1

6-deoxy-N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)aminoglucose

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250408 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS108708-22-1
  • Purity/Analytical Methods: >99.0%
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108708-22-1 / (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanal

6-NBDG | Nbd-glucosamine | NBDG

Standard CAS: 108708-22-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
108708-22-1
Multi CAS
Yes
Molecular Formula
C12H14N4O8
Molecular Weight
342.260000
Exact Mass
342.081163
SMILES
C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])NC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O
InChI
InChI=1S/C12H14N4O8/c17-4-8(19)12(21)11(20)7(18)3-13-5-1-2-6(16(22)23)10-9(5)14-24-15-10/h1-2,4,7-8,11-13,18-21H,3H2/t7-,8+,11-,12-/m1/s1
InChIKey
DEPMSUUWSGUYKQ-IWXIMVSXSA-N
Synonyms
6-NBDG Nbd-glucosamine NBDG 6-Deoxy-N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)aminoglucose N-(7-Nitrobenz-2-oxa-1,3-diazole)-glucosamine

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
9
Fraction Csp3
0.42
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
5
Molar refractivity
77.04
TPSA
192.08

LogP / Solubility

WLOGP
-1.81
MLOGP
-1.58
XLogP3
-1.4
Consensus LogP
-1.6
Log S (ESOL)
-0.57
Class (ESOL)
Very soluble
Log S (Ali)
-1.06
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.34
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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