| CAS Number | 81846-60-8 |
| Catalog Number | AG0050BW(AGN-PC-0OIM7F) |
| Chemical Name | b-D-Glucopyranosyl nitromethane |
| IUPAC Name | (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(nitromethyl)oxane-3,4,5-triol |
| InChI | InChI=1S/C7H13NO7/c9-2-4-6(11)7(12)5(10)3(15-4)1-8(13)14/h3-7,9-12H,1-2H2/t3-,4+,5-,6+,7+/m0/s1 |
| InChI Key | CNILFIXWGGSLAQ-PJEQPVAWSA-N |
| MDL Number | MFCD08703736 |
| Molecular Formula | C7H13NO7 |
| Molecular Weight | 223.1806 |
| SMILES | C([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)[N+](=O)[O-] |
| Synonyms | beta-D-glucopyranosyl nitromethane,
81846-60-8,
b-D-Glucopyranosyl nitromethane,
SCHEMBL6135980,
beta-D-Glucopyranosylnitromethane,
CTK8F7931,
DTXSID60628688,
CNILFIXWGGSLAQ-PJEQPVAWSA-N,
KM2095,
ZINC95495850,
2,6-Anhydro-1-deoxy-1-nitro-D-glycero-D-gulo-heptitol,
|
| Complexity | 230 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 223.069g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 223.181g/mol |
| Monoisotopic Mass | 223.069g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 136A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -2.2 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number