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

Introduction

CAS No. :	73-03-0	MDL No. :
Formula :	C10H13N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OFEZSBMBBKLLBJ-BAJZRUMYSA-N
M.W :	251.24	Pubchem ID :	6303
Synonyms :	3'-Deoxyadenosine;NSC 63984;9(3DeoxyDribofuranosyl)adenine;3Deoxyadenosine;NSC 401022	Chemical Name :	(2R,3R,5S)-2-(6-Amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3-ol

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	61.51
TPSA :	119.31 Ų

Pharmacokinetics

GI absorption :	High
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) :	-8.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	-0.61
Log Po/w (WLOGP) :	-1.27
Log Po/w (MLOGP) :	-1.94
Log Po/w (SILICOS-IT) :	-1.48
Consensus Log Po/w :	-0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.25
Solubility :	14.1 mg/ml ; 0.0561 mol/l
Class :	Very soluble
Log S (Ali) :	-1.42
Solubility :	9.47 mg/ml ; 0.0377 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.4
Solubility :	100.0 mg/ml ; 0.398 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.67

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362+P364-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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