(2R,3R,4R,5R)-5-(6-Amino-9H-purin-9-yl)-2-(hydroxymethyl)-4-methoxytetrahydrofuran-3-ol

Introduction

CAS No. :	2140-79-6	MDL No. :
Formula :	C11H15N5O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FPUGCISOLXNPPC-IOSLPCCCSA-N
M.W :	281.27	Pubchem ID :	102213
Synonyms :		Chemical Name :	(2R,3R,4R,5R)-5-(6-Amino-9H-purin-9-yl)-2-(hydroxymethyl)-4-methoxytetrahydrofuran-3-ol

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.55
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	67.4
TPSA :	128.54 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) :	-8.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	-0.51
Log Po/w (WLOGP) :	-1.64
Log Po/w (MLOGP) :	-2.02
Log Po/w (SILICOS-IT) :	-1.89
Consensus Log Po/w :	-0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.4
Solubility :	11.3 mg/ml ; 0.04 mol/l
Class :	Very soluble
Log S (Ali) :	-1.72
Solubility :	5.34 mg/ml ; 0.019 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.29
Solubility :	145.0 mg/ml ; 0.514 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.01

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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