| CAS Number | 59837-15-9 |
| Catalog Number | AG003QPX(AGN-PC-0STSB1) |
| Chemical Name | Gal beta(1-3)galnac-beta-pnp |
| IUPAC Name | N-[(2S,3S,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide |
| InChI | InChI=1S/C20H28N2O13/c1-8(25)21-13-18(35-20-17(29)16(28)14(26)11(6-23)34-20)15(27)12(7-24)33-19(13)32-10-4-2-9(3-5-10)22(30)31/h2-5,11-20,23-24,26-29H,6-7H2,1H3,(H,21,25)/t11-,12-,13-,14-,15-,16-,17-,18+,19+,20-/m0/s1 |
| InChI Key | INMOOBMAIAWVBW-UODQGNECSA-N |
| MDL Number | MFCD11973882 |
| Molecular Formula | C20H28N2O13 |
| Molecular Weight | 504.4419 |
| SMILES | CC(=O)N[C@@H]1[C@H](OC2=CC=C(C=C2)[N+]([O-])=O)O[C@@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O |
| Synonyms | Gal beta(1-3)GalNAc-beta-pNP,
59837-15-9,
DTXSID60659831,
MFCD11973882,
G0344,
4-Nitrophenyl 2-Acetamido-2-deoxy-3-O-(beta-D-galactopyranosyl)-beta-D-galactopyranoside,
4-Nitrophenyl 2-acetamido-3-O-alpha-L-allopyranosyl-2-deoxy-alpha-L-allopyranoside,
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| Complexity | 716 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 10 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 504.159g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 13 |
| Hydrogen Bond Donor Count | 7 |
| Isotope Atom Count | 0 |
| Molecular Weight | 504.445g/mol |
| Monoisotopic Mass | 504.159g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 233A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number