| CAS Number | 1034301-08-0 |
| Catalog Number | AG01CBLK(AGN-PC-0OSDOB) |
| Chemical Name | 4-Amino-1-[3,5-bis-O-(4-chlorobenzoyl)-2-deoxy-β-D-erythro-pentofuranosyl]-1,3,5-triazin-2(1H)-one |
| IUPAC Name | [(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate |
| InChI | InChI=1S/C22H18Cl2N4O6/c23-14-5-1-12(2-6-14)19(29)32-10-17-16(34-20(30)13-3-7-15(24)8-4-13)9-18(33-17)28-11-26-21(25)27-22(28)31/h1-8,11,16-18H,9-10H2,(H2,25,27,31)/t16-,17+,18+/m0/s1 |
| InChI Key | TWEZWUPSUOJPMB-RCCFBDPRSA-N |
| MDL Number | MFCD22124452 |
| Molecular Formula | C22H18Cl2N4O6 |
| Molecular Weight | 505.3075 |
| SMILES | O=C1N([C@@H]2C[C@@H]([C@@H](COC(C3=CC=C(Cl)C=C3)=O)O2)OC(C4=CC=C(Cl)C=C4)=O)C=NC(N)=N1 |
| Synonyms | 3',5'-Bis-O-(4-chlorobenzoyl)-2-deoxy-5-azacytosine,
1034301-08-0,
(2R,3S,5R)-5-(4-Amino-2-oxo-1,3,5-triazin-1(2H)-yl)-2-(((4-chlorobenzoyl)oxy)methyl)tetrahydrofuran-3-yl 4-chlorobenzoate,
C22H18Cl2N4O6,
SCHEMBL2784753,
TWEZWUPSUOJPMB-RCCFBDPRSA-N,
ZINC16954752,
AKOS025401718,
AC-24858,
Z6108,
J-511241,
4-amino-1-[3,5-di-o-(4-chloro-benzoyl)-2-deoxy-beta-d-ribofuranosyl]-1h-[1,3,5]triazin-2-one,
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| Complexity | 839 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 504.06g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 505.308g/mol |
| Monoisotopic Mass | 504.06g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 133A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
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Certificate of Analysis
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