| CAS Number | 1443997-55-4 |
| Catalog Number | AG019EWG(AGN-PC-0WG4BA) |
| Chemical Name | (2R,3R,4R,5R)-5-((Benzoyloxy)methyl)-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-ethynyltetrahydrofuran-3,4-diyl dibenzoate |
| IUPAC Name | [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyloxolan-2-yl]methyl benzoate |
| InChI | InChI=1S/C32H24N2O9/c1-2-32(43-29(38)23-16-10-5-11-17-23)26(42-28(37)22-14-8-4-9-15-22)24(20-40-27(36)21-12-6-3-7-13-21)41-30(32)34-19-18-25(35)33-31(34)39/h1,3-19,24,26,30H,20H2,(H,33,35,39)/t24-,26-,30-,32-/m1/s1 |
| InChI Key | NHFFXROOODBANA-YJDNVBHCSA-N |
| MDL Number | MFCD30471791 |
| Molecular Formula | C32H24N2O9 |
| Molecular Weight | 580.5410 |
| SMILES | O=C(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](OC(=O)c2ccccc2)(C#C)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 |
| Synonyms | (2R,3R,4R,5R)-5-((BENZOYLOXY)METHYL)-2-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-3-ETHYNYLTETRAHYDROFURAN-3,4-DIYL DIBENZOATE,
1443997-55-4,
SCHEMBL15574462,
NHFFXROOODBANA-YJDNVBHCSA-N,
MFCD30471791,
AKOS030627994,
ZINC146104978,
CS-0036822,
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| Complexity | 1160 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 580.148g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 43 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 580.549g/mol |
| Monoisotopic Mass | 580.148g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 138A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
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Certificate of Analysis
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