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CAS 102029-93-6 3-ACETYLPYRIDINE ADENINE DINUCLEOTIDE molecular structure lightbox
CAS RN: 102029-93-6

3-ACETYLPYRIDINE ADENINE DINUCLEOTIDE

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Batchno.20260613 100mg In stock Inquiry
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  • Product code: starshine_CAS102029-93-6
  • Purity/Analytical Methods: >99.0%
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102029-93-6 / disodium;[[5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

Disodium;[[5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate | 3-Acetylpyridine hypoxanthine dinucleotide disodium salt | C22H28N6Na2O14P2

Standard CAS: 102029-93-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
102029-93-6
Multi CAS
Yes
Molecular Formula
C22H28N6Na2O14P2
Molecular Weight
708.400000
Exact Mass
708.093412
SMILES
CC(=O)C1=CN(C=CC1)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O.[Na+].[Na+]
InChI
InChI=1S/C22H30N6O14P2.2Na/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28;;/h2,4-5,8-9,12-13,15-18,21-22,30-33H,3,6-7H2,1H3,(H,34,35)(H,36,37)(H2,23,24,25);;/q;2*+1/p-2
InChIKey
MVUPSUBZLWXBQB-UHFFFAOYSA-L
Synonyms
Disodium;[[5-(3-acetyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate 3-Acetylpyridine hypoxanthine dinucleotide disodium salt C22H28N6Na2O14P2 NA30684 3-Acetylpyridine adenine dinucleotide disodium, reduced form

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
9
Fraction Csp3
0.55
Rotatable bonds
11
H-bond acceptors
20
H-bond donors
5
Molar refractivity
138.9
TPSA
297.26

LogP / Solubility

WLOGP
-8.84
MLOGP
-7.72
XLogP3
-8.84
Consensus LogP
-8.47
Log S (ESOL)
1.92
Class (ESOL)
Highly soluble
Log S (Ali)
1.01
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.75
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)
-13.32

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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