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124357-34-2 | Adenosine, 8-[(4-bromo-2,3-dioxobutyl)thio]-, cyclic 3',5'-(hydrogen phosphate) (9CI)
CAS No: 124357-34-2 Catalog No: AG000LX6 MDL No:
Product Description
Catalog Number:
AG000LX6
Chemical Name:
Adenosine, 8-[(4-bromo-2,3-dioxobutyl)thio]-, cyclic 3',5'-(hydrogen phosphate) (9CI)
CAS Number:
124357-34-2
Molecular Formula:
C14H15BrN5O8PS
Molecular Weight:
524.2404
IUPAC Name:
1-[9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-aminopurin-8-yl]sulfanyl-4-bromobutane-2,3-dione
InChI:
InChI=1S/C14H15BrN5O8PS/c15-1-5(21)6(22)3-30-14-19-8-11(16)17-4-18-12(8)20(14)13-9(23)10-7(27-13)2-26-29(24,25)28-10/h4,7,9-10,13,23H,1-3H2,(H,24,25)(H2,16,17,18)/t7-,9-,10-,13-/m1/s1
InChI Key:
JGDFZHBKKZIZEX-QYVSTXNMSA-N
SMILES:
BrCC(=O)C(=O)CSc1nc2c(n1[C@@H]1O[C@H]3[C@H]([C@H]1O)OP(=O)(OC3)O)ncnc2N
Properties
Complexity:
753
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
522.956g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
524.239g/mol
Monoisotopic Mass:
522.956g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
214A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.5
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