Sodium ((2R,3S,4R,5R)-5-(2,6-dihydroxy-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosp

Introduction

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

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 Ų

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

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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