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23521-02-0 | 9H-Purine, 6,6'-dithiobis[9-β-D-arabinofuranosyl- (8CI,9CI)
CAS No: 23521-02-0 Catalog No: AG002NKE MDL No:
Product Description
Catalog Number:
AG002NKE
Chemical Name:
9H-Purine, 6,6'-dithiobis[9-β-D-arabinofuranosyl- (8CI,9CI)
CAS Number:
23521-02-0
Molecular Formula:
C20H22N8O8S2
Molecular Weight:
566.5675
IUPAC Name:
2-[6-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]disulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
InChI:
InChI=1S/C20H22N8O8S2/c29-1-7-11(31)13(33)19(35-7)27-5-25-9-15(27)21-3-23-17(9)37-38-18-10-16(22-4-24-18)28(6-26-10)20-14(34)12(32)8(2-30)36-20/h3-8,11-14,19-20,29-34H,1-2H2
InChI Key:
CFGATGUQIVQVCT-UHFFFAOYSA-N
SMILES:
OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1cnc2c1ncnc2SSc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@@H]1O)O)CO
Properties
Complexity:
767
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
566.1g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
16
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
566.564g/mol
Monoisotopic Mass:
566.1g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
278A^2
Undefined Atom Stereocenter Count:
8
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.4
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