TNP-ATP   

GtoPdb Ligand ID: 4324

Synonyms: 2',3'-O-(2,4,6-trinitrophenyl)-ATP
Compound class: Synthetic organic
2D Structure
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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
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
Classification
Compound class Synthetic organic
IUPAC Name
6-amino-9-[4'-({[hydroxy({[hydroxy(phosphonatooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2,4,6-trinitrospiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxole]-2,4-dien-6'-yl]-5H-1,3,7,9$l^{5}-purin-9-ylium
Synonyms
2',3'-O-(2,4,6-trinitrophenyl)-ATP
Database Links
GtoPdb PubChem SID 178101141
PubChem CID 3035228
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