|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
13
|
Hydrogen bond donors
|
5
|
Rotatable bonds
|
7
|
Topological polar surface area
|
257.29
|
Molecular weight
|
470.05
|
XLogP
|
-3.01
|
No. Lipinski's rules broken
|
1
|
|
SMILES / InChI / InChIKey
|
|
Canonical SMILES
|
CSc1nc(N)c2c(n1)n(cn2)C1OC(C(C1O)O)COP(=O)(OP(=O)(O)O)[BH3-]
|
Isomeric SMILES
|
CSc1nc(N)c2c(n1)n(cn2)C1O[C@@H]([C@@H]([C@@H]1O)O)CO[P@@](=O)(OP(=O)(O)O)[BH3-]
|
InChI
|
InChI=1S/C11H19BN5O9P2S/c1-29-11-15-8(13)5-9(16-11)17(3-14-5)10-7(19)6(18)4(25-10)2-24-27(12,20)26-28(21,22)23/h3-4,6-7,10,18-19H,2H2,1,12H3,(H2,13,15,16)(H2,21,22,23)/q-1/t4-,6+,7+,10?,27-/m1/s1
|
InChI Key
|
NYMPKIXFMTVLTJ-CHJYMILRSA-N
|
|
|