56-65-5 ((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl tetrahydro

Introduction

CAS No. :	56-65-5	MDL No. :	MFCD00065467
Formula :	C10H16N5O13P3	Boiling Point :	-
Linear Structure Formula :	(HO)2POOPO(OH)OPO(OH)OCH2C4H4O(OH)2(N4C5H4N)	InChI Key :	ZKHQWZAMYRWXGA-KQYNXXCUSA-N
M.W :	507.18	Pubchem ID :	5957
Synonyms :	Adenosine triphosphate;Adenosine 5'-triphosphate;Triphosphoric acid adenosine ester;Triphosphaden;Atipi;Ara-ATP	Chemical Name :	((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	8
Num. H-bond acceptors :	16.0
Num. H-bond donors :	7.0
Molar Refractivity :	95.4
TPSA :	308.56 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) :	-13.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.87
Log Po/w (XLOGP3) :	-5.71
Log Po/w (WLOGP) :	-1.95
Log Po/w (MLOGP) :	-5.6
Log Po/w (SILICOS-IT) :	-5.68
Consensus Log Po/w :	-3.96

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	0.93
Solubility :	4280.0 mg/ml ; 8.43 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.11
Solubility :	398.0 mg/ml ; 0.784 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	3.05
Solubility :	564000.0 mg/ml ; 1110.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.88

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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