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116522-65-7 | 2-Butenoic acid, 4-(6-amino-9H-purin-9-yl)-
CAS No: 116522-65-7 Catalog No: AG000COX MDL No:
Product Description
Catalog Number:
AG000COX
Chemical Name:
2-Butenoic acid, 4-(6-amino-9H-purin-9-yl)-
CAS Number:
116522-65-7
Molecular Formula:
C9H9N5O2
Molecular Weight:
219.2001
IUPAC Name:
4-(6-aminopurin-9-yl)but-2-enoic acid
InChI:
InChI=1S/C9H9N5O2/c10-8-7-9(12-4-11-8)14(5-13-7)3-1-2-6(15)16/h1-2,4-5H,3H2,(H,15,16)(H2,10,11,12)
InChI Key:
KYZTVBQYKOVRFU-UHFFFAOYSA-N
SMILES:
OC(=O)C=CCn1cnc2c1ncnc2N
Properties
Complexity:
296
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.076g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
219.204g/mol
Monoisotopic Mass:
219.076g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
-0.2
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