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116808-27-6 | 5'-Adenylic acid, 3'-propanoate (9CI)
CAS No: 116808-27-6 Catalog No: AG000D8P MDL No:
Product Description
Catalog Number:
AG000D8P
Chemical Name:
5'-Adenylic acid, 3'-propanoate (9CI)
CAS Number:
116808-27-6
Molecular Formula:
C13H18N5O8P
Molecular Weight:
403.2845
IUPAC Name:
[5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] propanoate
InChI:
InChI=1S/C13H18N5O8P/c1-2-7(19)26-10-6(3-24-27(21,22)23)25-13(9(10)20)18-5-17-8-11(14)15-4-16-12(8)18/h4-6,9-10,13,20H,2-3H2,1H3,(H2,14,15,16)(H2,21,22,23)
InChI Key:
VKKVZKUGSFBTTD-UHFFFAOYSA-N
SMILES:
CCC(=O)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
Properties
Complexity:
593
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
403.089g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
403.288g/mol
Monoisotopic Mass:
403.089g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
192A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.5
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