2-Guanidinoethylmercaptosuccinic acid - CAS 81012-94-4
Catalog: |
BB036598 |
Product Name: |
2-Guanidinoethylmercaptosuccinic acid |
CAS: |
81012-94-4 |
Synonyms: |
AKOS024462537 |
IUPAC Name: | (2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate |
Description: | 2-Guanidinoethylmercaptosuccinic acid (GEMSA) is a potent inhibitor of enkephalin convertase (Ki = 8.8 nM). |
Molecular Weight: | 621.39 |
Molecular Formula: | C20H26Cl2N10O9 |
Canonical SMILES: | C(CSC(CC(=O)O)C(=O)O)N=C(N)N |
InChI: | InChI=1S/C7H13N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10) |
InChI Key: | VKVCLXDFOQQABP-UHFFFAOYSA-N |
Boiling Point: | 717.2 ℃ at 760 mmHg |
Melting Point: | 160 ℃ (dec.)(lit.) |
Purity: | 98 % |
Appearance: | Solid powder |
Storage: | Store at 2-8 ℃ |
MDL: | MFCD00149351 |
LogP: | -0.80970 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P301+P312, P330, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
EP-2158208-A1 | Process for preparing an a2a-adenosine receptor agonist and its polymorphs | 20070517 |
EP-2158208-B1 | Process for preparing an a2a-adenosine receptor agonist and its polymorphs | 20070517 |
WO-2008143667-A1 | Process for preparing an a2a-adenosine receptor agonist and its polymorphs | 20070517 |
EP-1989214-A1 | Process for preparing an a2a-adenosine receptor agonist and its polymorphs | 20060203 |
EP-1989214-B1 | Process for preparing an a2a-adenosine receptor agonist and its polymorphs | 20060203 |
Complexity: | 367 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 3 |
Defined Atom Stereocenter Count: | 8 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 620.1261278 |
Formal Charge: | 0 |
Heavy Atom Count: | 41 |
Hydrogen Bond Acceptor Count: | 17 |
Hydrogen Bond Donor Count: | 9 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 620.1261278 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 280 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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