2-Amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3H-purin-6(9H)-one

Introduction

CAS No. :	118-00-3	MDL No. :	MFCD00010182
Formula :	C10H13N5O5	Boiling Point :	-
Linear Structure Formula :	C5H4ON5C4H4O(OH)2CH2OH	InChI Key :	NYHBQMYGNKIUIF-UUOKFMHZSA-N
M.W :	283.24	Pubchem ID :	135398635
Synonyms :	DL-Guanosine;Vernine;NSC-19994, Guanine Ribonucleoside;NSC 19994;Guanine Ribonucleoside	Chemical Name :	2-Amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3H-purin-6(9H)-one

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	5.0
Molar Refractivity :	65.5
TPSA :	159.51 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) :	-9.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.9
Log Po/w (XLOGP3) :	-2.69
Log Po/w (WLOGP) :	-3.0
Log Po/w (MLOGP) :	-2.36
Log Po/w (SILICOS-IT) :	-2.22
Consensus Log Po/w :	-2.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.1
Solubility :	224.0 mg/ml ; 0.79 mol/l
Class :	Very soluble
Log S (Ali) :	-0.11
Solubility :	220.0 mg/ml ; 0.777 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.51
Solubility :	910.0 mg/ml ; 3.21 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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