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ADP
SpectraBase Compound ID CDtA7sWKLe4
InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKey XTWYTFMLZFPYCI-KQYNXXCUSA-N
Mol Weight 427.2 g/mol
Molecular Formula C10H15N5O10P2
Exact Mass 427.029416 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID B9FAZGdn370
Name ADP
Acquisition Mode SIMULTANEOUS
CAS Registry Number 58-64-0 84412-16-8
ChEBI ID 16761
Comments 100 mM ADP monosodium salt - vendor: Calzyme 13598925; Solvent: D2O; Buffers, etc: 50 mM Sodium Phosphate, 500 uM NaAzide; Temperature=298 K, pH=7.4; NMR Reference: 500 uM DSS; Bruker DMX 400MHz (Data collected by Madison Metabolomics Consortium)
Copyright Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved.
Data Source Madison Metabolomics Consortium
Formula C10H15N5O10P2
IUPAC Name [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid; [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid
InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKey XTWYTFMLZFPYCI-KQYNXXCUSA-N
KEGG Compound ID C00008
KEGG Pathways PATH: map00190 Oxidative phosphorylation PATH: map00195 Photosynthesis PATH: map00230 Purine metabolism PATH: map04080 Neuroactive ligand-receptor interaction
PubChem Compound ID 6022
SMILES C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O
Source File Reference bmse000004