| CAS Number | 72209-20-2 |
| Catalog Number | AG005V31(AGN-PC-002ISC) |
| Chemical Name | 2-Chloroadenosine-5’-carboxy-2’,3’-acetonide |
| IUPAC Name | 4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid |
| InChI | InChI=1S/C13H14ClN5O5/c1-13(2)23-5-6(24-13)10(22-7(5)11(20)21)19-3-16-4-8(15)17-12(14)18-9(4)19/h3,5-7,10H,1-2H3,(H,20,21)(H2,15,17,18) |
| InChI Key | AAIOFNJSAFFWKY-UHFFFAOYSA-N |
| MDL Number | MFCD09750846 |
| Molecular Formula | C13H14ClN5O5 |
| Molecular Weight | 355.7338 |
| SMILES | CC1(C)O[C@H]2[C@@H](O1)[C@@H](O[C@@H]2C(=O)O)n3cnc4c(N)nc(Cl)nc34 |
| Synonyms | 72209-20-2,
2-Chloroadenosine-5'-carboxy-2',3'-acetonide,
CTK8F4199,
72209-19-9,
AKOS030255451,
FT-0664544,
(3aR,4R,6S,6aS)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid,
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| Complexity | 539 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 355.068g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 355.735g/mol |
| Monoisotopic Mass | 355.068g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 135A^2 |
| Undefined Atom Stereocenter Count | 4 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.3 |
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Certificate of Analysis
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