Basic information
- CAS
491611-55-3- Standard SMILES
CNc1nc(Cl)nc2c1ncn2CC(COC(=O)C(C)(C)C)COC(=O)C(C)(C)C- InChIKey
NASABYJQIYJDID-UHFFFAOYSA-N- Molecular formula
- C20H30ClN5O4
- Average molar mass
- 439.9 g/mol
- Monoisotopic mass
- 439.1986321
Names & identifiers
- Preferred name
- 2,2-Dimethyl-propionic acid 3-(2-chloro-6-methylaminopurin-9-YL)-2-(2,2-dimethyl-propionyloxymethyl)-propyl ester
- IUPAC
- [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-(2,2-dimethylpropanoyloxy)propyl] 2,2-dimethylpropanoate
- English name
- 2,2-Dimethyl-propionic acid 3-(2-chloro-6-methylaminopurin-9-yl)-2-(2,2-dimethyl-propionyloxymethyl)-propyl ester
- Molecular formula
- C20H30ClN5O4
- Molecular weight
- 439.94
Names & synonyms
491611-55-3mrs2395MRS 23952,2-DIMETHYL-PROPIONIC ACID 3-(2-CHLORO-6-METHYLAMINOPURIN-9-YL)-2-(2,2-DIMETHYL-PROPIONYLOXYMETHYL)-PROPYL ESTERCHEMBL347921[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-(2,2-dimethylpropanoyloxy)propyl] 2,2-dimethylpropanoateSCHEMBL690985orb1687512SCHEMBL30513029DTXSID40435170BDBM50549523EX-A17026
Show more names
NASABYJQIYJDID-UHFFFAOYSA-NMRS 2395 >=98% (HPLC), solidPropanoic acid, 2,2-dimethyl-, 1,1'-[2-[[2-chloro-6-(methylamino)-9H-purin-9-yl]methyl]-1,3-propanediyl] ester
NCGC00165835-01HY-136501CS-0129894MRS 2395, >=98% (HPLC), solidT625322-{[2-Chloro-6-(methylamino)-9H-purin-9-yl]methyl}propane-1,3-diyl bis(2,2-dimethylpropanoate)
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 11
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 577
Physicochemical properties
- Boiling point
- 532.5 · 532.5±60.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- solubility
- 10 mg/mL · DMSO: >10 mg/mL
- pka
- 1.53 · 1.53±0.10(Predicted)
- form
- solid
- color
- white
- InChI
- 1S/C20H30ClN5O4/c1-19(2,3)16(27)29-9-12(10-30-17(28)20(4,5)6)8-26-11-23-13-14(22-7)24-18(21)25-15(13)26/h11-12H,8-10H2,1-7H3,(H,22,24,25)
- InChIKey
- NASABYJQIYJDID-UHFFFAOYSA-N
- SMILES
- CNc1nc(Cl)nc2n(CC(COC(=O)C(C)(C)C)COC(=O)C(C)(C)C)cnc12
- 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
UsesMRS 2395 is an antagonist of the P2Y12 purinoceptor.
UsesP2Y12 purinoceptor antagonist
Suppliers6 total
上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海传芊化工科技中心15869524721 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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