Synonyms: 2',3'-O-(2,4,6-trinitrophenyl)-ATP
|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
14
|
Hydrogen bond donors
|
3
|
Rotatable bonds
|
11
|
Topological polar surface area
|
422.04
|
Molecular weight
|
712.94
|
XLogP
|
-4.94
|
No. Lipinski's rules broken
|
2
|
Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
|
SMILES / InChI / InChIKey
|
|
Canonical SMILES
|
NC1=NC=NC2=[N+](C=NC12)c1oc(c2c1OC1(O2)C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])COP(=O)(OP(=O)(OP(=O)([O-])[O-])O)O
|
Isomeric SMILES
|
NC1=NC=NC2=[N+](C=NC12)c1oc(c2c1OC1(O2)C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])COP(=O)(OP(=O)(OP(=O)([O-])[O-])O)O
|
InChI
|
InChI=1S/C16H13N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,8,10,17H,3H2,(H4,31,32,33,34,35,36,37)/p-1
|
InChI Key
|
NHXFSKZBEIIARS-UHFFFAOYSA-M
|
Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
|
|