General Information of the Compound
Compound ID
CP0008108
Compound Name
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-hydroxy(phenyl)methyl]oxolane-3,4-diol
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Structure
Formula
C17H18N4O4
Molecular Weight
342.355
Canonical SMILES
Nc1ncnc2n(ccc12)[C@@H]1O[C@H]([C@H](O)c2ccccc2)[C@@H](O)[C@H]1O
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InChI
InChI=1S/C17H18N4O4/c18-15-10-6-7-21(16(10)20-8-19-15)17-13(24)12(23)14(25-17)11(22)9-4-2-1-3-5-9/h1-8,11-14,17,22-24H,(H2,18,19,20)/t11-,12+,13-,14-,17-/m1/s1
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InChIKey
WWOOWAHTEXIWBO-QFRSUPTLSA-N
Physicochemical Property
logP
0.3663
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
126.65
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
8
Complexity
25

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 122669401
ChEMBL ID
CHEMBL4168754
Table of Molecular Bioactivities Related to the Compound
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000091 MV4-11 Homo sapiens (Human)  1
1
IC50 = 16 nM
   TI
   LI
   LO
   TS
CL000098 A2058 Homo sapiens (Human)  1
1
IC50 = 13 nM
   TI
   LI
   LO
   TS
CL000180 Karpas-422 Homo sapiens (Human)  1
1
IC50 = 85 nM
   TI
   LI
   LO
   TS
CL000186 RPMI-8226 Homo sapiens (Human)  1
1
IC50 = 9 nM
   TI
   LI
   LO
   TS