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86072-47-1 | Adenosine, 5'-S-(3-aminophenyl)-5'-thio-
CAS No: 86072-47-1 Catalog No: AG004L6I MDL No:
Product Description
Catalog Number:
AG004L6I
Chemical Name:
Adenosine, 5'-S-(3-aminophenyl)-5'-thio-
CAS Number:
86072-47-1
Molecular Formula:
C16H18N6O3S
Molecular Weight:
374.4175
IUPAC Name:
(2S,3S,4R,5R)-2-[(3-aminophenyl)sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
InChI:
InChI=1S/C16H18N6O3S/c17-8-2-1-3-9(4-8)26-5-10-12(23)13(24)16(25-10)22-7-21-11-14(18)19-6-20-15(11)22/h1-4,6-7,10,12-13,16,23-24H,5,17H2,(H2,18,19,20)/t10-,12-,13-,16-/m1/s1
InChI Key:
NDGWFCVAYOISNC-XNIJJKJLSA-N
SMILES:
Nc1cccc(c1)SC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
Properties
Complexity:
491
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
374.116g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
374.419g/mol
Monoisotopic Mass:
374.116g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
171A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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