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CAS 78687-39-5 3-(Aminocarbonyl)-1-beta-D-ribofuranosylpyridinium bromide molecular structure lightbox
CAS RN: 78687-39-5

3-(Aminocarbonyl)-1-beta-D-ribofuranosylpyridinium bromide

  • Product code: SSC-188037
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 78687-39-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

78687-39-5 / 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide bromide

Standard CAS: 78687-39-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
78687-39-5
Multi CAS
Yes
Molecular Formula
BC11H15O5Rn2
Molecular Weight
335.150000
Exact Mass
334.016430
InChI
InChI=1S/C11H14N2O5.BrH/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11;/h1-4,7-9,11,14-16H,5H2,(H-,12,17);1H/t7-,8-,9-,11-;/m1./s1
InChIKey
QKRTUCXLVBOLKG-IVOJBTPCSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
4
Molar refractivity
58.16
TPSA
116.89

LogP / Solubility

WLOGP
-5.31
MLOGP
-4.66
XLogP3
-5.31
Consensus LogP
-5.09
Log S (ESOL)
1.39
Class (ESOL)
Highly soluble
Log S (Ali)
1.53
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.21
Class (SILICOS-IT)
Highly 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)
-8.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

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