MRS2802   Click here for help

GtoPdb Ligand ID: 5909

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 11
Hydrogen bond donors 6
Rotatable bonds 6
Topological polar surface area 228.23
Molecular weight 438
XLogP -3.51
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES OC1C(COP(=O)(C(P(=O)(O)O)(F)F)O)OC(C1O)n1ccc(=O)[nH]c1=O
Isomeric SMILES O[C@H]1[C@@H](COP(=O)(C(P(=O)(O)O)(F)F)O)O[C@H]([C@H]1O)n1ccc(=O)[nH]c1=O
InChI InChI=1S/C10H14F2N2O11P2/c11-10(12,26(19,20)21)27(22,23)24-3-4-6(16)7(17)8(25-4)14-2-1-5(15)13-9(14)18/h1-2,4,6-8,16-17H,3H2,(H,22,23)(H,13,15,18)(H2,19,20,21)/t4-,6+,7+,8-/m1/s1
InChI Key JKJYHYKRGKKASI-YDKYIBAVSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 178102532
PubChem CID 91827349
Search Google for chemical match using the InChIKey JKJYHYKRGKKASI-YDKYIBAVSA-N
Search Google for chemicals with the same backbone JKJYHYKRGKKASI
UniChem Compound Search for chemical match using the InChIKey JKJYHYKRGKKASI-YDKYIBAVSA-N
UniChem Connectivity Search for chemical match using the InChIKey JKJYHYKRGKKASI-YDKYIBAVSA-N