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139256-96-5 | 9H-Purin-6-amine, 2-hydroxy-1,2,3-propanetricarboxylate (1:?)
CAS No: 139256-96-5 Catalog No: AG001AKW MDL No:
Product Description
Catalog Number:
AG001AKW
Chemical Name:
9H-Purin-6-amine, 2-hydroxy-1,2,3-propanetricarboxylate (1:?)
CAS Number:
139256-96-5
Molecular Formula:
C11H13N5O7
Molecular Weight:
327.2502
IUPAC Name:
2-hydroxypropane-1,2,3-tricarboxylic acid;7H-purin-6-amine
InChI:
InChI=1S/C6H8O7.C5H5N5/c7-3(8)1-6(13,5(11)12)2-4(9)10;6-4-3-5(9-1-7-3)10-2-8-4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2H,(H3,6,7,8,9,10)
InChI Key:
VLFVIVNQFOZXPE-UHFFFAOYSA-N
SMILES:
Nc1ncnc2c1nc[nH]2.OC(=O)CC(C(=O)O)(CC(=O)O)O
Properties
Complexity:
355
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
327.081g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
327.253g/mol
Monoisotopic Mass:
327.081g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
213A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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