| CAS Number | 205171-12-6 |
| Catalog Number | AG0029X0(AGN-PC-015J02) |
| Chemical Name | Adenosine, 2-chloro-N-cyclopentyl-2'-C-methyl- |
| IUPAC Name | 2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol |
| InChI | InChI=1S/C16H22ClN5O4/c1-16(25)11(24)9(6-23)26-14(16)22-7-18-10-12(19-8-4-2-3-5-8)20-15(17)21-13(10)22/h7-9,11,14,23-25H,2-6H2,1H3,(H,19,20,21) |
| InChI Key | MMPAUXMIDJWGFO-UHFFFAOYSA-N |
| MDL Number | MFCD08703108 |
| Molecular Formula | C16H22ClN5O4 |
| Molecular Weight | 383.8300 |
| SMILES | ClC1=NC(NC2CCCC2)=C3C(N([C@@]4([H])[C@](C)(O)[C@H](O)[C@@H](CO)O4)C=N3)=N1 |
| Synonyms | 2'-MECCPA,
205171-12-6,
SCHEMBL14829529,
CTK8F1203,
DTXSID40658185,
CHEBI:110169,
HMS3268H12,
RT-006649,
BRD-A60877539-001-01-3,
2-Chloro-N-cyclopentyl-9-(2-C-methylpentofuranosyl)-9H-purin-6-amine,
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| Complexity | 513 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 383.136g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 383.833g/mol |
| Monoisotopic Mass | 383.136g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 126A^2 |
| Undefined Atom Stereocenter Count | 4 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number