Metabolite Adenosine monophosphate
- Name
- Adenosine monophosphate
- Description
- Not Available
- Structure
Structure for Adenosine monophosphate
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 347.2212
Monoisotopic: 347.063084339 - Chemical Formula
- C10H14N5O7P
- InChI Key
- UDMBCSSLTHHNCD-KQYNXXCUSA-N
- InChI
- InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
- SMILES
- NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 188.4277586 predictedDarkChem Lite v0.1.0 [M-H]- 183.8340586 predictedDarkChem Lite v0.1.0 [M-H]- 189.3852586 predictedDarkChem Lite v0.1.0 [M-H]- 187.7681586 predictedDarkChem Lite v0.1.0 [M-H]- 169.3063 predictedDeepCCS 1.0 (2019) [M-H]- 188.4277586 predictedDarkChem Lite v0.1.0 [M-H]- 183.8340586 predictedDarkChem Lite v0.1.0 [M-H]- 189.3852586 predictedDarkChem Lite v0.1.0 [M-H]- 187.7681586 predictedDarkChem Lite v0.1.0 [M-H]- 188.4277586 predictedDarkChem Lite v0.1.0 [M-H]- 183.8340586 predictedDarkChem Lite v0.1.0 [M-H]- 189.3852586 predictedDarkChem Lite v0.1.0 [M-H]- 187.7681586 predictedDarkChem Lite v0.1.0 [M-H]- 169.3063 predictedDeepCCS 1.0 (2019) [M-H]- 169.3063 predictedDeepCCS 1.0 (2019) [M+H]+ 188.4433586 predictedDarkChem Lite v0.1.0 [M+H]+ 184.4388586 predictedDarkChem Lite v0.1.0 [M+H]+ 188.1702586 predictedDarkChem Lite v0.1.0 [M+H]+ 189.2912586 predictedDarkChem Lite v0.1.0 [M+H]+ 171.70187 predictedDeepCCS 1.0 (2019) [M+H]+ 188.4433586 predictedDarkChem Lite v0.1.0 [M+H]+ 184.4388586 predictedDarkChem Lite v0.1.0 [M+H]+ 188.1702586 predictedDarkChem Lite v0.1.0 [M+H]+ 189.2912586 predictedDarkChem Lite v0.1.0 [M+H]+ 188.4433586 predictedDarkChem Lite v0.1.0 [M+H]+ 184.4388586 predictedDarkChem Lite v0.1.0 [M+H]+ 188.1702586 predictedDarkChem Lite v0.1.0 [M+H]+ 189.2912586 predictedDarkChem Lite v0.1.0 [M+H]+ 171.70187 predictedDeepCCS 1.0 (2019) [M+H]+ 171.70187 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.8845586 predictedDarkChem Lite v0.1.0 [M+Na]+ 184.4345586 predictedDarkChem Lite v0.1.0 [M+Na]+ 187.7342586 predictedDarkChem Lite v0.1.0 [M+Na]+ 189.3767586 predictedDarkChem Lite v0.1.0 [M+Na]+ 177.7541 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.8845586 predictedDarkChem Lite v0.1.0 [M+Na]+ 184.4345586 predictedDarkChem Lite v0.1.0 [M+Na]+ 187.7342586 predictedDarkChem Lite v0.1.0 [M+Na]+ 189.3767586 predictedDarkChem Lite v0.1.0 [M+Na]+ 187.8845586 predictedDarkChem Lite v0.1.0 [M+Na]+ 184.4345586 predictedDarkChem Lite v0.1.0 [M+Na]+ 187.7342586 predictedDarkChem Lite v0.1.0 [M+Na]+ 189.3767586 predictedDarkChem Lite v0.1.0 [M+Na]+ 177.7541 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.7541 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0000045
- KEGG Compound
- C00020
- ChemSpider
- 5858
- BindingDB
- 18137
- ChEBI
- 16027
- ChEMBL
- CHEMBL752
- ZINC
- ZINC000003860156
- PharmGKB
- PA164744376
- PDBe Ligand
- AMP
- Wikipedia
- Adenosine_monophosphate
- Predicted Properties
Property Value Source logP -4.7 Chemaxon pKa (Strongest Acidic) 1.23 Chemaxon pKa (Strongest Basic) 3.92 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 186.07 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 74.07 m3·mol-1 Chemaxon Polarizability 29.96 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon