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16869-87-7 | 2,4(1H,3H)-Pyrimidinedione, 5-[bis[2-[[(4-methylphenyl)sulfonyl]oxy]ethyl]amino]-
CAS No: 16869-87-7 Catalog No: AG001Y81 MDL No:
Product Description
Catalog Number:
AG001Y81
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 5-[bis[2-[[(4-methylphenyl)sulfonyl]oxy]ethyl]amino]-
CAS Number:
16869-87-7
Molecular Formula:
C22H25N3O8S2
Molecular Weight:
523.5792
IUPAC Name:
2-[(2,4-dioxo-1H-pyrimidin-5-yl)-[2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl 4-methylbenzenesulfonate
InChI:
InChI=1S/C22H25N3O8S2/c1-16-3-7-18(8-4-16)34(28,29)32-13-11-25(20-15-23-22(27)24-21(20)26)12-14-33-35(30,31)19-9-5-17(2)6-10-19/h3-10,15H,11-14H2,1-2H3,(H2,23,24,26,27)
InChI Key:
YTPPSNBSRMDZBU-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)OCCN(c1c[nH]c(=O)[nH]c1=O)CCOS(=O)(=O)c1ccc(cc1)C
NSC Number:
99192
Properties
Complexity:
927
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
523.108g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
523.575g/mol
Monoisotopic Mass:
523.108g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
165A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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