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151165-76-3 | Thymidine, P-deoxy-P-methylthymidylyl-(3'→5')-4-thio-, (S)- (9CI)
CAS No: 151165-76-3 Catalog No: AG001N5C MDL No:
Product Description
Catalog Number:
AG001N5C
Chemical Name:
Thymidine, P-deoxy-P-methylthymidylyl-(3'→5')-4-thio-, (S)- (9CI)
CAS Number:
151165-76-3
Molecular Formula:
C21H29N4O10PS
Molecular Weight:
560.5145
IUPAC Name:
[hydroxy-[(2S,3S,5S)-3-hydroxy-5-[(2R,3S,5R)-3-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-methylphosphinate
InChI:
InChI=1S/C21H29N4O12PS/c1-9-6-24(18(30)22-15(9)28)13-5-20(32,12(8-26)35-13)21(25-7-10(2)16(39)23-19(25)31)4-11(27)14(36-21)17(29)37-38(3,33)34/h6-7,11-14,17,26-27,29,32H,4-5,8H2,1-3H3,(H,33,34)(H,22,28,30)(H,23,31,39)/p-1/t11-,12+,13+,14-,17?,20-,21-/m0/s1
InChI Key:
QTTWTQNZOULQAV-AFYMEUFVSA-M
SMILES:
OC[C@H]1O[C@@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=S)[nH]c1=O)C)n1cc(C)c(=O)[nH]c1=O
Properties
Complexity:
1210
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
591.116g/mol
Formal Charge:
-1
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
591.505g/mol
Monoisotopic Mass:
591.116g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
263A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-3.1
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