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CAS 20111-18-6 β-Nicotinamide adenine dinucleotide sodium salt molecular structure lightbox
CAS RN: 20111-18-6

β-Nicotinamide adenine dinucleotide sodium salt

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260429 1g In stock Inquiry
Batchno.20260123 250mg In stock Inquiry
Batchno.20250211 25g In stock Inquiry
Batchno.20250508 5g In stock Inquiry
  • Product code: SSC-094888
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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: 25g
  • 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 20111-18-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Beijing Inquiry

20111-18-6 / sodium [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

Standard CAS: 20111-18-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
20111-18-6
Multi CAS
No
Molecular Formula
C21H26N7NaO14P2
Molecular Weight
685.400000
Exact Mass
685.091067
SMILES
C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N.[Na+]
InChI
InChI=1S/C21H27N7O14P2.Na/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33;/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37);/q;+1/p-1/t10-,11-,13-,14-,15-,16-,20-,21-;/m1./s1
InChIKey
OGCURMAMSJFXSG-QYZPTAICSA-M

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
15
Fraction Csp3
0.48
Rotatable bonds
11
H-bond acceptors
19
H-bond donors
6
Molar refractivity
134.94
TPSA
323.92

LogP / Solubility

WLOGP
-7.28
MLOGP
-6.34
XLogP3
-7.28
Consensus LogP
-6.97
Log S (ESOL)
0.97
Class (ESOL)
Highly soluble
Log S (Ali)
0.07
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.6
Class (SILICOS-IT)
Highly 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)
-12.07

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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