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CAS 119942-99-3 PHOSPHORAMIDON molecular structure lightbox
CAS RN: 119942-99-3

PHOSPHORAMIDON

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  • Product code: starshine_CAS119942-99-3
  • Purity/Analytical Methods: >99.0%
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119942-99-3 / disodium;(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[oxido-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphosphoryl]amino]pentanoyl]amino]propanoate

Phosphoramidon disodium salt | Phosphoramidon disodium | UNII-3F7O684NXF

Standard CAS: 119942-99-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
119942-99-3
Multi CAS
Yes
Molecular Formula
C23H32N3Na2O10P
Molecular Weight
587.500000
Exact Mass
587.162070
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OP(=O)(N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)[O-])[O-])O)O)O.[Na+].[Na+]
InChI
InChI=1S/C23H34N3O10P.2Na/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15;;/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34);;/q;2*+1/p-2/t12-,16-,17-,18-,19+,20+,23-;;/m0../s1
InChIKey
OQKHVXFOYFBMDJ-ODIUWQMJSA-L
Synonyms
Phosphoramidon disodium salt Phosphoramidon disodium UNII-3F7O684NXF 3F7O684NXF L-Tryptophan, N-(((6-deoxy-alpha-L-mannopyranosyl)oxy)hydroxyphosphinyl)-L-leucyl-, disodium salt

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
9
Fraction Csp3
0.57
Rotatable bonds
11
H-bond acceptors
10
H-bond donors
6
Molar refractivity
126.37
TPSA
216.33

LogP / Solubility

WLOGP
-7.73
MLOGP
-6.76
XLogP3
-7.73
Consensus LogP
-7.41
Log S (ESOL)
1.94
Class (ESOL)
Highly soluble
Log S (Ali)
1.2
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.62
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)
-11.79

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
8

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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