L-βγ-meATP   

GtoPdb Ligand ID: 4236

Synonyms: βγ-methylene-adenosine 5'-triphosphate
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 16
Hydrogen bond donors 7
Rotatable bonds 8
Topological polar surface area 299.33
Molecular weight 505.02
XLogP -5.26
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES OC1C(COP(=O)(OP(=O)(CP(=O)(O)O)O)O)OC(C1O)n1cnc2c1ncnc2N
Isomeric SMILES O[C@@H]1[C@@H](COP(=O)(OP(=O)(CP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
InChI InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChI Key UFZTZBNSLXELAL-IOSLPCCCSA-N
Classification
Compound class Synthetic organic
IUPAC Name
({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}methyl)phosphonic acid
Synonyms
βγ-methylene-adenosine 5'-triphosphate
Database Links
ChEBI CHEBI:40532
ChEMBL Ligand CHEMBL133463
GtoPdb PubChem SID 178101053
PubChem CID 91532
RCSB PDB Ligand ABG, ACP
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