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CAS 104809-30-5 DEAMIDO NAD SODIUM SALT molecular structure lightbox
CAS RN: 104809-30-5

DEAMIDO NAD SODIUM SALT

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  • Product code: starshine_CAS104809-30-5
  • Purity/Analytical Methods: >99.0%
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104809-30-5 / sodium [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

Deamido Nad sodium salt | NAAD sodium salt | NAAD (sodium)

Standard CAS: 104809-30-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104809-30-5
Multi CAS
Yes
Molecular Formula
C21H25N6NaO15P2
Molecular Weight
686.400000
Exact Mass
686.075082
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)O.[Na+]
InChI
InChI=1S/C21H26N6O15P2.Na/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33;/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37);/q;+1/p-1/t10-,11-,13-,14-,15-,16-,19-,20-;/m1./s1
InChIKey
LFHLUTZTSGEADU-RHANTIMGSA-M
Synonyms
Deamido Nad sodium salt NAAD sodium salt NAAD (sodium) Sodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate Deamido NAD

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
133.38
TPSA
318.13

LogP / Solubility

WLOGP
-6.68
MLOGP
-5.82
XLogP3
-6.68
Consensus LogP
-6.39
Log S (ESOL)
0.59
Class (ESOL)
Highly soluble
Log S (Ali)
-0.37
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.1
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)
-11.65

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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