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Basic Information
Basic Information
Structure Compound Image
ID TCMI15822
Ingredient name [(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Formula C10H14N5O7P
PubChem CID 515384
InChIKey UDMBCSSLTHHNCD-KMPDEGCQSA-N
IUPAC name [(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Canonical SMILES C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
Isomeric SMILES C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 347.06 Volume 281.644 Density 1.232
nHA 12 nHD 6 nRot 4
nRing 3 MaxRing 9 nHet 13
Eye Irritation 0.064 fChar 0 nRig 16
Flexibility 0.25 Stereo Centers 4 TPSA 186.07
logS -2.0 logP logD -1.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 347.06 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 12 Yes
Number of Hydrogen Bond Donors (NumHDonors) 6 Yes
Wildman-Crippen LogP value (MolLogP) -2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.39
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.021 H-HT 0.212 DILI 0.981
AMES 0.074 Rat Oral Acute Toxicity 0.006 FDAMDD 0.946
Skin Sensitization 0.169 Carcinogencity 0.477 Eye Corrosion 0.004
Eye Irritation 0.064 Respiratory Toxicity 0.145 Bioconcentration Factors 0.217
IGC50 2.099 LC50FM LC50DM 2.841
NR-AR 0.017 NR-AR-LBD 0.003 NR-AhR 0.022
NR-Aromatase 0.003 NR-ER 0.083 NR-ER-LBD 0.008
NR-PPAR-gamma 0.005 SR-ARE 0.037 SR-ATAD5 0.016
SR-HSE 0.005 SR-MMP 0.05
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD00889 Adult Lymphoblastic Lymphoma 1.0004656107e-02
TCMD04449 Childhood Lymphoblastic Lymphoma 1.0004656107e-02
TCMD17239 Oestrogen deficiency 1.0004656107e-02
TCMD20841 Rotavirus Infections 1.0004656107e-02
TCMD19293 Precursor B-cell lymphoblastic leukemia 1.0006206272e-02
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