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CAS 17720-18-2 Nicotinic acid ribonucleoside molecular structure lightbox
CAS RN: 17720-18-2

Nicotinic acid ribonucleoside

  • Product code: SSC-077468
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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: ＞97%
  • 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 17720-18-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

17720-18-2 / 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate

Standard CAS: 17720-18-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17720-18-2
Multi CAS
No
Molecular Formula
C11H13NO6
Molecular Weight
255.220000
Exact Mass
255.074287
SMILES
C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)[O-]
InChI
InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/t7-,8-,9-,10-/m1/s1
InChIKey
PUEDDPCUCPRQNY-ZYUZMQFOSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
3
Molar refractivity
53.98
TPSA
113.93

LogP / Solubility

WLOGP
-3.05
MLOGP
-2.68
XLogP3
-0.5
Consensus LogP
-2.08
Log S (ESOL)
0.45
Class (ESOL)
Highly soluble
Log S (Ali)
0.55
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.85
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)
-6.44

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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