| CAS Number | 79999-39-6 |
| Catalog Number | AG005DSA(AGN-PC-0UG0IE) |
| Chemical Name | 2-Chloro-6-amino-9-(2’,3’,5’-tri-O-acetyl-b-D-ribofuranosyl)purine |
| IUPAC Name | [3,4-diacetyloxy-5-(6-amino-2-chloropurin-9-yl)oxolan-2-yl]methyl acetate |
| InChI | InChI=1S/C16H18ClN5O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)22-5-19-10-13(18)20-16(17)21-14(10)22/h5,9,11-12,15H,4H2,1-3H3,(H2,18,20,21) |
| InChI Key | IMTFOTCIQPKKSP-UHFFFAOYSA-N |
| MDL Number | MFCD09953421 |
| Molecular Formula | C16H18ClN5O7 |
| Molecular Weight | 427.7964 |
| SMILES | CC(=O)OC[C@H]1O[C@H]([C@H](OC(=O)C)[C@@H]1OC(=O)C)n2cnc3c(N)nc(Cl)nc23 |
| Synonyms | 79999-39-6,
AC1MUQOB,
[3,4-diacetyloxy-5-(6-amino-2-chloropurin-9-yl)oxolan-2-yl]methyl acetate,
2-Chloro-6-amino-9-(2',3',5'-tri-O-acetyl-I(2)-D-ribofuranosyl)purine,
2-Chloro-6-amino-9-(2 inverted exclamation mark ,3 inverted exclamation mark ,5 inverted exclamation mark -tri-O-acetyl-|A-D-ribofuranosyl)purine,
CID3645095,
[3,4-diacetyloxy-5-(6-amino-2-chloro-purin-9-yl)oxolan-2-yl]methyl Acetate,
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| Complexity | 655 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 427.089g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 427.798g/mol |
| Monoisotopic Mass | 427.089g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 158A^2 |
| Undefined Atom Stereocenter Count | 4 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.2 |
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Certificate of Analysis
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