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Home > Nitro Compounds > 89845-35-2
89845-35-2 | Adenosine, N-[(2-nitrophenyl)thio]-
CAS No: 89845-35-2 Catalog No: AG003WVB MDL No:
Product Description
Catalog Number:
AG003WVB
Chemical Name:
Adenosine, N-[(2-nitrophenyl)thio]-
CAS Number:
89845-35-2
Molecular Formula:
C16H16N6O6S
Molecular Weight:
420.3998
IUPAC Name:
2-(hydroxymethyl)-5-[6-[(2-nitrophenyl)sulfanylamino]purin-9-yl]oxolane-3,4-diol
InChI:
InChI=1S/C16H16N6O6S/c23-5-9-12(24)13(25)16(28-9)21-7-19-11-14(17-6-18-15(11)21)20-29-10-4-2-1-3-8(10)22(26)27/h1-4,6-7,9,12-13,16,23-25H,5H2,(H,17,18,20)
InChI Key:
HUNJUOLSEZGNNX-UHFFFAOYSA-N
SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NSc1ccccc1[N+](=O)[O-]
Properties
Complexity:
587
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
420.085g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
420.4g/mol
Monoisotopic Mass:
420.085g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
197A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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