|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
11
|
Hydrogen bond donors
|
6
|
Rotatable bonds
|
6
|
Topological polar surface area
|
252.48
|
Molecular weight
|
419.98
|
XLogP
|
-2.36
|
No. Lipinski's rules broken
|
2
|
|
SMILES / InChI / InChIKey
|
|
Canonical SMILES
|
OC1C(COP(=O)(OP(=S)(O)O)O)OC(C1O)n1ccc(=O)[nH]c1=O
|
Isomeric SMILES
|
O[C@@H]1[C@@H](COP(=O)(OP(=S)(O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
|
InChI
|
InChI=1S/C9H14N2O11P2S/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(21-8)3-20-23(16,17)22-24(18,19)25/h1-2,4,6-8,13-14H,3H2,(H,16,17)(H,10,12,15)(H2,18,19,25)/t4-,6-,7-,8-/m1/s1
|
InChI Key
|
HFPQTPQWHHTLHT-XVFCMESISA-N
|
|
|