(2R,3R,4R,5R)-2-(Acetoxymethyl)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)tetrahydrofuran-3,4-diyl

Introduction

CAS No. :	6979-94-8	MDL No. :	MFCD00057054
Formula :	C16H19N5O8	Boiling Point :	-
Linear Structure Formula :	(NH2)C5H2N4(O)C4H4O(OC(O)CH3)2CH2OC(O)CH3	InChI Key :	ULXDFYDZZFYGIY-SDBHATRESA-N
M.W :	409.35	Pubchem ID :	135465084
Synonyms :	2',3',5'-Triacetylguanosine	Chemical Name :	(2R,3R,4R,5R)-2-(Acetoxymethyl)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)tetrahydrofuran-3,4-diyl diacetate

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	8
Num. H-bond acceptors :	10.0
Num. H-bond donors :	2.0
Molar Refractivity :	94.71
TPSA :	177.72 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	-0.72
Log Po/w (WLOGP) :	-1.29
Log Po/w (MLOGP) :	-1.21
Log Po/w (SILICOS-IT) :	-0.91
Consensus Log Po/w :	-0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	9.68 mg/ml ; 0.0237 mol/l
Class :	Very soluble
Log S (Ali) :	-2.54
Solubility :	1.19 mg/ml ; 0.00291 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.36
Solubility :	17.7 mg/ml ; 0.0432 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.48

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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