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167317-50-2 | Thymidine, 3-(2-hydroxybutyl)- (9CI)
CAS No: 167317-50-2 Catalog No: AG001XAH MDL No:
Product Description
Catalog Number:
AG001XAH
Chemical Name:
Thymidine, 3-(2-hydroxybutyl)- (9CI)
CAS Number:
167317-50-2
Molecular Formula:
C14H22N2O6
Molecular Weight:
314.3343
IUPAC Name:
3-(2-hydroxybutyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
InChI:
InChI=1S/C14H22N2O6/c1-3-9(18)6-16-13(20)8(2)5-15(14(16)21)12-4-10(19)11(7-17)22-12/h5,9-12,17-19H,3-4,6-7H2,1-2H3/t9?,10-,11+,12+/m0/s1
InChI Key:
VJURNYDXRXDGSB-FGHRXAJISA-N
SMILES:
CCC(Cn1c(=O)n(cc(c1=O)C)[C@H]1C[C@@H]([C@H](O1)CO)O)O
Properties
Complexity:
480
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
314.148g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
314.338g/mol
Monoisotopic Mass:
314.148g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.7
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