diadenosine diphosphate   

GtoPdb Ligand ID: 1065

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 21
Hydrogen bond donors 8
Rotatable bonds 10
Topological polar surface area 360.53
Molecular weight 676.12
XLogP -5.56
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES OCC1OC(C(C1OP(=O)(OP(=O)(OCC1OC(C(C1O)O)n1cnc2c1ncnc2N)O)O)O)n1cnc2c1ncnc2N
Isomeric SMILES OC[C@H]1O[C@@H]([C@@H]([C@@H]1OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)O)n1cnc2c1ncnc2N
InChI InChI=1S/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(33)11(32)8(41-19)2-39-44(35,36)43-45(37,38)42-14-7(1-31)40-20(13(14)34)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20+/m1/s1
InChI Key FHISWBUCBBVWGG-SNESVTBZSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Database Links
GtoPdb PubChem SID 135651440
Search Google for chemical match using the InChIKey FHISWBUCBBVWGG-SNESVTBZSA-N
Search Google for chemicals with the same backbone FHISWBUCBBVWGG
Search UniChem for chemical match using the InChIKey FHISWBUCBBVWGG-SNESVTBZSA-N
Search UniChem for chemicals with the same backbone FHISWBUCBBVWGG