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86233-26-3 | 5-ethyl-1-[(2R,4S,5R)-4-[(2R,3S,5R)-5-(5-ethyl-2,4-dioxo-pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxysulfinyloxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CAS No: 86233-26-3 Catalog No: AG004S41 MDL No:
Product Description
Catalog Number:
AG004S41
Chemical Name:
5-ethyl-1-[(2R,4S,5R)-4-[(2R,3S,5R)-5-(5-ethyl-2,4-dioxo-pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxysulfinyloxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CAS Number:
86233-26-3
Molecular Formula:
C22H30N4O11S
Molecular Weight:
558.5588
IUPAC Name:
bis[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] sulfite
InChI:
InChI=1S/C22H30N4O11S/c1-3-11-7-25(21(31)23-19(11)29)17-5-13(15(9-27)34-17)36-38(33)37-14-6-18(35-16(14)10-28)26-8-12(4-2)20(30)24-22(26)32/h7-8,13-18,27-28H,3-6,9-10H2,1-2H3,(H,23,29,31)(H,24,30,32)/t13-,14-,15+,16+,17+,18+/m0/s1
InChI Key:
NTTRWPQBJGSPIY-DWMDIXPDSA-N
SMILES:
OC[C@H]1O[C@H](C[C@@H]1OS(=O)O[C@H]1C[C@@H](O[C@@H]1CO)n1cc(CC)c(=O)[nH]c1=O)n1cc(CC)c(=O)[nH]c1=O
Properties
Complexity:
986
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
558.163g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
558.559g/mol
Monoisotopic Mass:
558.163g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
213A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1
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