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[ CAS No. 25899-70-1 ] {[proInfo.proName]}

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Chemical Structure| 25899-70-1
Chemical Structure| 25899-70-1
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Product Details of [ 25899-70-1 ]

CAS No. :25899-70-1 MDL No. :MFCD00037982
Formula : C10H11N4Na2O9P Boiling Point : -
Linear Structure Formula :- InChI Key :QQPVYRBCIRHGSZ-LGVAUZIVSA-L
M.W : 408.17 Pubchem ID :10287649
Synonyms :
5'-Xanthylic acid sodium salt;Xanthosine 5'-monophosphate (sodium salt);Xanthosine 5'-monophosphate disodium salt;L-XMP Sodium;XMP
Chemical Name :Sodium ((2R,3S,4R,5R)-5-(2,6-dihydroxy-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphate

Calculated chemistry of [ 25899-70-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.5
Num. rotatable bonds : 4
Num. H-bond acceptors : 12.0
Num. H-bond donors : 4.0
Molar Refractivity : 70.16
TPSA : 215.98 ?2

Pharmacokinetics

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) : -10.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : -31.93
Log Po/w (XLOGP3) : -2.67
Log Po/w (WLOGP) : -1.48
Log Po/w (MLOGP) : -3.14
Log Po/w (SILICOS-IT) : -3.74
Consensus Log Po/w : -8.59

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.68
Solubility : 85.1 mg/ml ; 0.209 mol/l
Class : Very soluble
Log S (Ali) : -1.32
Solubility : 19.7 mg/ml ; 0.0483 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 2.07
Solubility : 47600.0 mg/ml ; 117.0 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.36

Safety of [ 25899-70-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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[ 25899-70-1 ]

Chemical Structure| 523-98-8

A1372059[ 523-98-8 ]

5'-Xanthylic acid

Reason: Free-salt

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