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CAS 1272755-69-7 N-GlcNAc-Biotin molecular structure lightbox
CAS RN: 1272755-69-7

N-GlcNAc-Biotin

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250321 50mg Out of stock 5-7 business days Inquiry
  • Product code: ICTG0297
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1272755-69-7 / 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(2R,3S,4R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]pentanamide

Standard CAS: 1272755-69-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1272755-69-7
Multi CAS
No
Molecular Formula
C19H31N3O7S
Molecular Weight
445.500000
Exact Mass
445.188272
SMILES
CC(=O)C[C@H]1[C@H](C([C@@H](O[C@H]1NC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)CO)O)O
InChI
InChI=1S/C19H31N3O7S/c1-9(24)6-10-16(26)17(27)12(7-23)29-18(10)21-14(25)5-3-2-4-13-15-11(8-30-13)20-19(28)22-15/h10-13,15-18,23,26-27H,2-8H2,1H3,(H,21,25)(H2,20,22,28)/t10-,11-,12-,13-,15-,16+,17?,18+/m0/s1
InChIKey
FSUXTBPGXKXZDJ-NWGRMCGKSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.84
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
6
Molar refractivity
108.65
TPSA
157.22

LogP / Solubility

WLOGP
-1.14
MLOGP
-0.97
XLogP3
-1.5
Consensus LogP
-1.2
Log S (ESOL)
-1.29
Class (ESOL)
Soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-6.25

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
6.5

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