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189688-12-8 | 5'-Thymidylic acid, 6-bromo- (9CI)
CAS No: 189688-12-8 Catalog No: AG002DVD MDL No:
Product Description
Catalog Number:
AG002DVD
Chemical Name:
5'-Thymidylic acid, 6-bromo- (9CI)
CAS Number:
189688-12-8
Molecular Formula:
C10H14BrN2O8P
Molecular Weight:
401.1045
IUPAC Name:
[(2R,3S,5R)-5-(6-bromo-5-methyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
InChI:
InChI=1S/C10H14BrN2O8P/c1-4-8(11)13(10(16)12-9(4)15)7-2-5(14)6(21-7)3-20-22(17,18)19/h5-7,14H,2-3H2,1H3,(H,12,15,16)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChI Key:
ZYYRYDNOONSUIO-RRKCRQDMSA-N
SMILES:
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1c(=O)[nH]c(=O)c(c1Br)C
Properties
Complexity:
575
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
399.967g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
401.106g/mol
Monoisotopic Mass:
399.967g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
146A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.7
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