| CAS Number | 436847-09-5 |
| Catalog Number | AG00DGSJ(AGN-PC-0RRWMU) |
| Chemical Name | MRS 2365 |
| IUPAC Name | [(1R,2R,3S,4R,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl phosphono hydrogen phosphate |
| InChI | InChI=1S/C13H19N5O9P2S/c1-30-12-16-10(14)6-11(17-12)18(4-15-6)7-5-2-13(5,9(20)8(7)19)3-26-29(24,25)27-28(21,22)23/h4-5,7-9,19-20H,2-3H2,1H3,(H,24,25)(H2,14,16,17)(H2,21,22,23)/t5-,7-,8+,9+,13+/m1/s1 |
| InChI Key | WJDVSMBTIILRAJ-XEMBYONJSA-N |
| MDL Number | MFCD08703094 |
| Molecular Formula | C13H16N5Na3O9P2S |
| Molecular Weight | 549.2761 |
| SMILES | CSc1nc(N)c2c(n1)n(cn2)C1[C@H](O)[C@@H]([C@]2([C@@H]1C2)COP(=O)(OP(=O)([O-])[O-])[O-])O.[Na+].[Na+].[Na+] |
| Synonyms | 436847-09-5,
SCHEMBL19464970,
MRS-2365,
ZINC13978086,
[[(1r,2r,3s,4r,5s)-4-[6-amino-2-(methylthio)-9h-purin-9-yl]-2,3-dihydroxybicyclo[3.1.0]hex-1-yl]methyl]diphosphoric acid,
MRS 2365,
CID 9982745,
CID10907003,
|
| Complexity | 777 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 483.038g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 14 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 483.329g/mol |
| Monoisotopic Mass | 483.038g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 249A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -3.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number