2-Cl-ADP(α-BH3)   Click here for help

GtoPdb Ligand ID: 8447

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 13
Hydrogen bond donors 5
Rotatable bonds 6
Topological polar surface area 231.99
Molecular weight 455
XLogP -3.13
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC1C(COP(=O)(OP(=O)(O)O)[B-])OC(C1O)n1cnc2c1nc(Cl)nc2N
Isomeric SMILES O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(O)O)[B-])O[C@H]([C@@H]1O)n1cnc2c1nc(Cl)nc2N
InChI InChI=1S/C10H13BClN5O9P2/c11-27(20,26-28(21,22)23)24-1-3-5(18)6(19)9(25-3)17-2-14-4-7(13)15-10(12)16-8(4)17/h2-3,5-6,9,18-19H,1H2,(H2,13,15,16)(H2,21,22,23)/q-1/t3-,5-,6-,9-,27-/m1/s1
InChI Key XLTJNJOUVKOQCW-MWZJDIDNSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phosphonooxyphosphoryl]boron(1-)
Database Links Click here for help
GtoPdb PubChem SID 252166657
PubChem CID 71733822
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