Phytochemical Database for Neurological Disease

Phytochemical Name : (2R,3R,4S)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)oxolan-3-ol

Pubchem CID : 15480629

Molecular formula: C10H13N5O3

Molecular weight : 251.240

Canonical SMILES : C1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)CO

Synonymes : 19200-56-7|(2R,3R,4S)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)oxolan-3-ol|9-[(2R)-3alpha-Hydroxy-4beta-(hydroxymethyl)tetrahydrofuran-2beta-yl]-9H-purine-6-amine|CHEMBL3310271|9-[3-(Hydroxymethyl)-3-deoxy-alpha-L-threo-tetrofuranosyl]-9H-purin-6-amine

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C10H13N5O3

Molecular weight (g/mol) : 251.240

Num. heavy atoms : 18

Num. arom. heavy atoms : 9

Fraction Csp3 : 0.500

Num. rotatable bonds : 2

Num. H-bond acceptors : 7

Num. H-bond donors : 3

Molar Refractivity : 61.510

Plasma TPSA : 119.310

Lipophilicity

Log P_o/w (iLOGP) : 1.120

Log P_o/w (XLOGP3) : -0.220

Log P_o/w (WLOGP) : -1.410

Log P_o/w (MLOGP) : -1.940

Log P_o/w (SILICOS-IT) : -1.480

Consensus Log P_o/w : -0.790

Water Solubility

Log S (ESOL) : -1.500

Solubility : 8.00E+00 mg/ml; 3.18E-02 mol/l

Class : Very soluble

Log S (Ali) : -1.830

Solubility : 3.73E+00 mg/ml; 1.48E-02 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -0.400

Solubility : 1.00E+02 mg/ml; 3.98E-01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 57.316

BBB permeant : -0.921

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.735

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Imidazopyrimidines

Subclass : Purines and purine derivatives

Parent Level 1 : 6-aminopurines