2',3'-ddATP   

GtoPdb Ligand ID: 1709

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 15
Hydrogen bond donors 5
Rotatable bonds 8
Topological polar surface area 268.1
Molecular weight 475.01
XLogP -3.9
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Nc1ncnc2c1ncn2C1CCC(O1)COP(=O)(OP(=O)(OP(=O)(O)O)O)O
Isomeric SMILES Nc1ncnc2c1ncn2[C@H]1CC[C@H](O1)COP(=O)(OP(=O)(OP(=O)(O)O)O)O
InChI InChI=1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1
InChI Key OAKPWEUQDVLTCN-NKWVEPMBSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
Database Links
BindingDB Ligand 50164644
CAS Registry No. 24027-80-3 (source: Scifinder)
ChEMBL Ligand CHEMBL1383
DrugBank Ligand DB02189
GtoPdb PubChem SID 135651389
PubChem CID 65304
RCSB PDB Ligand DDS
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