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149891-83-8 | Cytidine 5'-(tetrahydrogen triphosphate), 5-[[2-(4-azidophenyl)-2-oxoethyl]thio]- (9CI)
CAS No: 149891-83-8 Catalog No: AG001M31 MDL No:
Product Description
Catalog Number:
AG001M31
Chemical Name:
Cytidine 5'-(tetrahydrogen triphosphate), 5-[[2-(4-azidophenyl)-2-oxoethyl]thio]- (9CI)
CAS Number:
149891-83-8
Molecular Formula:
C17H21N6O15P3S
Molecular Weight:
674.3661
IUPAC Name:
[[(2R,3S,4R,5R)-5-[4-amino-5-[2-(4-azidophenyl)-2-oxoethyl]sulfanyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
InChI:
InChI=1S/C17H21N6O15P3S/c18-15-12(42-7-10(24)8-1-3-9(4-2-8)21-22-19)5-23(17(27)20-15)16-14(26)13(25)11(36-16)6-35-40(31,32)38-41(33,34)37-39(28,29)30/h1-5,11,13-14,16,25-26H,6-7H2,(H,31,32)(H,33,34)(H2,18,20,27)(H2,28,29,30)/t11-,13-,14-,16-/m1/s1
InChI Key:
GFOKTJKDALJCDV-XKVFNRALSA-N
SMILES:
[N-]=[N+]=Nc1ccc(cc1)C(=O)CSc1cn(c(=O)nc1N)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O
Properties
Complexity:
1310
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
674g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
18
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
674.363g/mol
Monoisotopic Mass:
674g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
325A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-3.4
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