| CAS Number | 938448-87-4 |
| Catalog Number | AG00GU85 |
| Chemical Name | Bucladesine (calcium) |
| IUPAC Name | [(4aS,6R,7S,7aS)-6-[6-(butanoylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate;calcium |
| InChI | InChI=1S/2C18H24N5O8P.Ca/c2*1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14;/h2*8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24);/t2*10-,14-,15-,18+;/m00./s1 |
| InChI Key | DRYMTGFYEAYJQR-DLYULXSNSA-N |
| MDL Number | MFCD13152130 |
| Molecular Formula | C19H27N5O8P |
| Molecular Weight | 484.4201 |
| SMILES | O=C(O[C@@H]1[C@@]2(OP(=O)([O-])OC[C@@]2([H])O[C@H]1N1C=NC2C(NC(=O)CCC)=NC=NC1=2)[H])CCC.C |
| Synonyms | Bucladesine Calcium,
938448-87-4,
|
| Complexity | 759 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 8 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 978.235g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 65 |
| Hydrogen Bond Acceptor Count | 22 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 978.86g/mol |
| Monoisotopic Mass | 978.235g/mol |
| Rotatable Bond Count | 16 |
| Topological Polar Surface Area | 328A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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