| CAS Number | 22852-13-7 |
| Catalog Number | AG01E3UD(AGN-PC-0QZEIB) |
| Chemical Name | N-Acetylpurinomycin |
| IUPAC Name | (2S)-2-acetamido-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide |
| InChI | InChI=1S/C24H31N7O6/c1-13(33)28-16(9-14-5-7-15(36-4)8-6-14)23(35)29-18-17(10-32)37-24(20(18)34)31-12-27-19-21(30(2)3)25-11-26-22(19)31/h5-8,11-12,16-18,20,24,32,34H,9-10H2,1-4H3,(H,28,33)(H,29,35)/t16-,17+,18+,20+,24+/m0/s1 |
| InChI Key | LADKVYSQIGJMFP-IYRMOJGWSA-N |
| MDL Number | MFCD30182346 |
| Molecular Formula | C24H31N7O6 |
| Molecular Weight | 513.5462 |
| SMILES | O[C@H]([C@@H]1NC([C@@H](NC(C)=O)CC2=CC=C(OC)C=C2)=O)[C@@H](O[C@@H]1CO)N3C(N=CN=C4N(C)C)=C4N=C3 |
| Synonyms | N-Acetylpuromycin,
C07032,
22852-13-7,
N-Acetylpurinomycin,
ZINC4097334,
AKOS027470255,
(2S)-2-acetamido-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]-3-(4-methoxyphenyl)propanamide,
3'-[[(2S)-2-(Acetylamino)-3-(4-methoxyphenyl)-1-oxopropyl]amino]-3'-deoxy-N,N-dimethyladenosine,
|
| Complexity | 783 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 513.234g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 37 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 513.555g/mol |
| Monoisotopic Mass | 513.234g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 164A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number