| CAS Number | 41623-86-3 |
| Catalog Number | AG00C92L(AGN-PC-0WAIT5) |
| Chemical Name | 2-CHLOROINOSINE 3,4,6-TRIACETATE |
| IUPAC Name | [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-chloro-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate |
| InChI | InChI=1S/C16H17ClN4O8/c1-6(22)26-4-9-11(27-7(2)23)12(28-8(3)24)15(29-9)21-5-18-10-13(21)19-16(17)20-14(10)25/h5,9,11-12,15H,4H2,1-3H3,(H,19,20,25)/t9-,11-,12-,15-/m1/s1 |
| InChI Key | DOMXKCPDQAYHFE-SDBHATRESA-N |
| MDL Number | MFCD28898713 |
| Molecular Formula | C16H18ClN4O11 |
| Molecular Weight | 477.7873 |
| SMILES | CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1cnc2c1[nH]c(Cl)nc2=O)COC(=O)C |
| Synonyms | 41623-86-3,
2-Chloroinosine 3',4',6'-Triacetate,
ZINC77285716,
2-Chloro-2',3',5'-tri-O-acetylinosine,
2-Chloroinosine 3 inverted exclamation mark ,4 inverted exclamation mark ,6 inverted exclamation mark -Triacetate,
DOMXKCPDQAYHFE-SDBHATRESA-N,
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| Complexity | 746 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 428.073g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 428.782g/mol |
| Monoisotopic Mass | 428.073g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 147A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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