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Home > Other Heterocycles > 122113-44-4
122113-44-4 | but-2-enedioic acid; 9-methyl-3-(1-piperidyl)-2,4,9-triazabicyclo[4.3.0]nona-1,3,5-trien-8-one
CAS No: 122113-44-4 Catalog No: AG0074EB MDL No:
Product Description
Catalog Number:
AG0074EB
Chemical Name:
but-2-enedioic acid; 9-methyl-3-(1-piperidyl)-2,4,9-triazabicyclo[4.3.0]nona-1,3,5-trien-8-one
CAS Number:
122113-44-4
Molecular Formula:
C16H20N4O5
Molecular Weight:
348.3538
IUPAC Name:
but-2-enedioic acid;7-methyl-2-piperidin-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
InChI:
InChI=1S/C12H16N4O.C4H4O4/c1-15-10(17)7-9-8-13-12(14-11(9)15)16-5-3-2-4-6-16;5-3(6)1-2-4(7)8/h8H,2-7H2,1H3;1-2H,(H,5,6)(H,7,8)
InChI Key:
IHLIKBAZKLZHMJ-UHFFFAOYSA-N
SMILES:
O=C1Cc2c(N1C)nc(nc2)N1CCCCC1.OC(=O)C=CC(=O)O
Properties
Complexity:
422
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
348.143g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
348.359g/mol
Monoisotopic Mass:
348.143g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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