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1261157-40-7 | Propanedioic acid, 2-[3-benzoyl-1,2,3,4-tetrahydro-2,4-dioxo-1-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-5-pyrimidinyl]-, 1,3-dimethyl ester
CAS No: 1261157-40-7 Catalog No: AG000RMZ MDL No:
Product Description
Catalog Number:
AG000RMZ
Chemical Name:
Propanedioic acid, 2-[3-benzoyl-1,2,3,4-tetrahydro-2,4-dioxo-1-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-5-pyrimidinyl]-, 1,3-dimethyl ester
CAS Number:
1261157-40-7
Molecular Formula:
C27H28N2O14
Molecular Weight:
604.5162
IUPAC Name:
dimethyl 2-[3-benzoyl-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanedioate
InChI:
InChI=1S/C27H28N2O14/c1-13(30)40-12-18-20(41-14(2)31)21(42-15(3)32)24(43-18)28-11-17(19(25(35)38-4)26(36)39-5)23(34)29(27(28)37)22(33)16-9-7-6-8-10-16/h6-11,18-21,24H,12H2,1-5H3/t18-,20-,21-,24-/m1/s1
InChI Key:
YAEKMFLAQYLUNA-UMCMBGNQSA-N
SMILES:
COC(=O)C(c1cn([C@@H]2O[C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)COC(=O)C)c(=O)n(c1=O)C(=O)c1ccccc1)C(=O)OC
Properties
Complexity:
1190
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
604.154g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
604.521g/mol
Monoisotopic Mass:
604.154g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
198A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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