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127479-70-3 | Thymidine, 3'-deoxy-3'-(4,5-dicarboxy-1H-1,2,3-triazol-1-yl)- (9CI)
CAS No: 127479-70-3 Catalog No: AG000X45 MDL No:
Product Description
Catalog Number:
AG000X45
Chemical Name:
Thymidine, 3'-deoxy-3'-(4,5-dicarboxy-1H-1,2,3-triazol-1-yl)- (9CI)
CAS Number:
127479-70-3
Molecular Formula:
C14H15N5O8
Molecular Weight:
381.2976
IUPAC Name:
1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazole-4,5-dicarboxylic acid
InChI:
InChI=1S/C14H15N5O8/c1-5-3-18(14(26)15-11(5)21)8-2-6(7(4-20)27-8)19-10(13(24)25)9(12(22)23)16-17-19/h3,6-8,20H,2,4H2,1H3,(H,22,23)(H,24,25)(H,15,21,26)/t6-,7+,8+/m0/s1
InChI Key:
XMVVWLLRTUNWFT-XLPZGREQSA-N
SMILES:
OC[C@H]1O[C@H](C[C@@H]1n1nnc(c1C(=O)O)C(=O)O)n1cc(C)c(=O)[nH]c1=O
Properties
Complexity:
712
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
381.092g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
381.301g/mol
Monoisotopic Mass:
381.092g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
184A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.7
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