INS49266   Click here for help

GtoPdb Ligand ID: 1769

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 15
Hydrogen bond donors 4
Rotatable bonds 11
Topological polar surface area 233.3
Molecular weight 633.1
XLogP -0.07
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C(c1ccccc1)Nc1ncnc2c1ncn2C1OC(C2C1OC(O2)Cc1ccccc1)COP(=O)(OP(=O)(O)O)O
Isomeric SMILES O=C(c1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@@H]2[C@H]1O[C@@H](O2)Cc1ccccc1)COP(=O)(OP(=O)(O)O)O
InChI InChI=1S/C25H25N5O11P2/c31-24(16-9-5-2-6-10-16)29-22-19-23(27-13-26-22)30(14-28-19)25-21-20(39-18(40-21)11-15-7-3-1-4-8-15)17(38-25)12-37-43(35,36)41-42(32,33)34/h1-10,13-14,17-18,20-21,25H,11-12H2,(H,35,36)(H2,32,33,34)(H,26,27,29,31)/t17-,18-,20-,21-,25-/m1/s1
InChI Key VXEHVAOFCPIBTQ-XXXKQHFZSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 135650402
PubChem CID 91827342
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