CHEBI:168561 - Diadenosine diphosphate

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Diadenosine diphosphate
ChEBI ID CHEBI:168561
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C20H26N10O13P2
Net Charge 0
Average Mass 676.433
Monoisotopic Mass 676.11560
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
InChIKey FHISWBUCBBVWGG-SNESVTBZSA-N
SMILES P(O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO)N2C3=NC=NC(N)=C3N=C2)(OP(OC[C@H]4O[C@@H](N5C6=NC=NC(N)=C6N=C5)[C@H](O)[C@@H]4O)(O)=O)(O)=O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing Diadenosine diphosphate (CHEBI:168561) is a (3'→5')-dinucleotide (CHEBI:48637)
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
Manual Xrefs Databases
163689 ChemSpider
HMDB0001312 HMDB
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Registry Number Type Source
14938-28-4 CAS Registry Number ChemIDplus