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Home > Other Heterocycles > 122113-45-5
122113-45-5 | but-2-enedioic acid; 9-methyl-3-(4-methylpiperazin-1-yl)-2,4,9-triazabicyclo[4.3.0]nona-1,3,5-trien-8-one
CAS No: 122113-45-5 Catalog No: AG0074EA MDL No:
Product Description
Catalog Number:
AG0074EA
Chemical Name:
but-2-enedioic acid; 9-methyl-3-(4-methylpiperazin-1-yl)-2,4,9-triazabicyclo[4.3.0]nona-1,3,5-trien-8-one
CAS Number:
122113-45-5
Molecular Formula:
C16H21N5O5
Molecular Weight:
363.3684
IUPAC Name:
but-2-enedioic acid;7-methyl-2-(4-methylpiperazin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
InChI:
InChI=1S/C12H17N5O.C4H4O4/c1-15-3-5-17(6-4-15)12-13-8-9-7-10(18)16(2)11(9)14-12;5-3(6)1-2-4(7)8/h8H,3-7H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChI Key:
FCSMQHXKNDXBCC-UHFFFAOYSA-N
SMILES:
CN1CCN(CC1)c1ncc2c(n1)N(C)C(=O)C2.OC(=O)C=CC(=O)O
Properties
Complexity:
447
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
363.154g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
363.374g/mol
Monoisotopic Mass:
363.154g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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