| CAS Number | 332359-99-6 |
| Catalog Number | AG003NHZ(AGN-PC-0O909G) |
| Chemical Name | 2-Amino-8-bromo-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-purin-6(9H)-one dihydrate |
| IUPAC Name | 2-amino-8-bromo-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;dihydrate |
| InChI | InChI=1S/C10H12BrN5O5.2H2O/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8;;/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20);2*1H2/t2-,4-,5-,8-;;/m1../s1 |
| InChI Key | GQDQASJCTAVAAG-WDIWPRJTSA-N |
| MDL Number | MFCD00150531 |
| Molecular Formula | C10H16BrN5O7 |
| Molecular Weight | 398.1673 |
| SMILES | OC[C@@H]1[C@H]([C@H]([C@H](N2C(Br)=NC3=C2N=C(N)NC3=O)O1)O)O.[H]O[H].[H]O[H] |
| Synonyms | 8-Bromoguanosine hydrate,
MFCD00150531,
8-BROMOGUANOSINE DIHYDRATE,
332359-99-6,
SCHEMBL5501671,
CTK4H0238,
AKOS024371058,
AKOS030560038,
ST51007282,
(3S,2R,4R,5R)-5-(2-amino-8-bromo-6-hydroxypurin-9-yl)-2-(hydroxymethyl)oxolane -3,4-diol, hydrate, hydrate,
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| Complexity | 479 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 397.023g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 7 |
| Isotope Atom Count | 0 |
| Molecular Weight | 398.17g/mol |
| Monoisotopic Mass | 397.023g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 157A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number