5-(6-((4-Aminophenyl)methylamino)purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboxamide
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Basic information
- CAS
152918-26-8- Standard SMILES
CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(N)cc4)ncnc32)[C@H](O)[C@@H]1O- InChIKey
LDYMCRRFCMRFKB-MOROJQBDSA-N- Molecular formula
- C18H21N7O4
- Average molar mass
- 399.4 g/mol
- Monoisotopic mass
- 399.16550218
Names & identifiers
- Preferred name
- 5-(6-((4-Aminophenyl)methylamino)purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboxamide
- IUPAC
- (2S,3S,4R,5R)-5-[6-[(4-aminophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
- English name
- N6-(4-Aminobenzyl)-N-methylcarboxamidoadenosine
- Molecular formula
- C18H21N7O4
- Molecular weight
- 399.4
Names & synonyms
152918-26-8DTXSID704155015-(6-((4-Aminophenyl)methylamino)purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboxamide5-[6-[(4-aminophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamideRefChem:1072481DTXCID60366351AB-MECA(2S,3S,4R,5R)-5-[6-[(4-aminophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide(2S,3S,4R,5R)-5-(6-{[(4-aminophenyl)methyl]amino}-9H-purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboxamideAB-MECA, solidAB-MECA HIGH AFFINITY A3 ADENAB-MECA?
Show more names
ABMECA,AB MECAN6-(4-AMINOBENZYL)-N-METHYLCARBOXAMIDOADENOSINEAB-MECA, N6-(4-Aminobenzyl)adenosine-5’-N-methyluronamiden6-(4-aminobenzyl)-9-[5-(methylcarbonyl)-β-d-ribofuranosyl]adenineβ-D-Ribofuranuronamide, 1-[6-[[(4-aminophenyl)methyl]amino]-9H-purin-9-yl]-1-deoxy-N-methyl-N6-(4-Aminobenzyl)-N-methylcarboxamidoadenosine, N6-(4-Aminobenzyl)-9-[5-(methylcarbonyl)-β-D-ribofuranosyl]adenine
[3H]AB-MECAGTPL416orb1707732SCHEMBL16585151BDBM21242LDYMCRRFCMRFKB-MOROJQBDSA-NC18H21N7O4GLXC-07367
Database identifiers
- CAS
152918-26-8- PubChem CID
- 5310992
- DTXSID
DTXSID70415501- Nikkaji
- J584.725G
Properties
Computed structural propertiesFilling in
- XLogP
- -0.4
- Topological polar surface area
- 160 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 576
Physicochemical properties
- Density
- 1.68 · 1.68±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- solubility
- 45 % · 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: soluble0.3mg/mL
- form
- solid
- pka
- 12.72 · 12.72±0.70(Predicted)
- color
- off-white
- Water Solubility
- 45 % · 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: 0.3mg/mLethanol: 1mg/mLDMSO: 10mg/mLdilute aqueous base: 3.5mg/mLH2O: insoluble
- InChIKey
- LDYMCRRFCMRFKB-MOROJQBDSA-N
- SMILES
- CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccc(N)cc4)ncnc23
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesAB-MECA is a high affinity A3 adenosine receptor agonist.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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