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127498-58-2 | Thymidine, 3'-[4,5-bis(methoxycarbonyl)-1H-1,2,3-triazol-1-yl]-3'-deoxy- (9CI)
CAS No: 127498-58-2 Catalog No: AG000X4R MDL No:
Product Description
Catalog Number:
AG000X4R
Chemical Name:
Thymidine, 3'-[4,5-bis(methoxycarbonyl)-1H-1,2,3-triazol-1-yl]-3'-deoxy- (9CI)
CAS Number:
127498-58-2
Molecular Formula:
C16H19N5O8
Molecular Weight:
409.3508
IUPAC Name:
dimethyl 1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazole-4,5-dicarboxylate
InChI:
InChI=1S/C16H19N5O8/c1-7-5-20(16(26)17-13(7)23)10-4-8(9(6-22)29-10)21-12(15(25)28-3)11(18-19-21)14(24)27-2/h5,8-10,22H,4,6H2,1-3H3,(H,17,23,26)/t8-,9+,10+/m0/s1
InChI Key:
VYGGOIDGEQLNIE-IVZWLZJFSA-N
SMILES:
OC[C@H]1O[C@H](C[C@@H]1n1nnc(c1C(=O)OC)C(=O)OC)n1cc(C)c(=O)[nH]c1=O
Properties
Complexity:
743
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
409.123g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
409.355g/mol
Monoisotopic Mass:
409.123g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
162A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.1
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