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CAS 104809-32-7 BETA-DPNH DIPOTASSIUM SALT molecular structure lightbox
CAS RN: 104809-32-7

BETA-DPNH DIPOTASSIUM SALT

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  • Product code: starshine_CAS104809-32-7
  • Purity/Analytical Methods: >99.0%
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104809-32-7 / BETA-DPNH DIPOTASSIUM SALT

BETA-DPNH DIPOTASSIUM SALT | BETA-DPNHDIPOTASSIUMSALT | orb1980230

Standard CAS: 104809-32-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104809-32-7
Multi CAS
Yes
Molecular Formula
C21H29KN7O14P2
Molecular Weight
704.500000
Exact Mass
704.088479
SMILES
C1C=CN(C=C1C(=O)N)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.[K]
InChI
InChI=1S/C21H29N7O14P2.K/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;/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25);
InChIKey
ZUPXXZAVUHFCNV-UHFFFAOYSA-N
Synonyms
BETA-DPNH DIPOTASSIUM SALT BETA-DPNHDIPOTASSIUMSALT orb1980230 DTXSID50585236 G77887

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
9
Fraction Csp3
0.52
Rotatable bonds
11
H-bond acceptors
18
H-bond donors
8
Molar refractivity
147.6
TPSA
317.62

LogP / Solubility

WLOGP
-3.07
MLOGP
-2.64
XLogP3
-3.07
Consensus LogP
-2.93
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.01
Class (SILICOS-IT)
Poorly 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)
-9.2

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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