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84923-22-8 | 2-amino-4-methoxy-N-[8-[(4-nitrophenyl)methyl]-8-azabicyclo[3.2.1]oct-3-yl]pyrimidine-5-carboxamide; but-2-enedioic acid
CAS No: 84923-22-8 Catalog No: AG004PPK MDL No:
Product Description
Catalog Number:
AG004PPK
Chemical Name:
2-amino-4-methoxy-N-[8-[(4-nitrophenyl)methyl]-8-azabicyclo[3.2.1]oct-3-yl]pyrimidine-5-carboxamide; but-2-enedioic acid
CAS Number:
84923-22-8
Molecular Formula:
C24H28N6O8
Molecular Weight:
528.5145
IUPAC Name:
2-amino-4-methoxy-N-[8-[(4-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrimidine-5-carboxamide;but-2-enedioic acid
InChI:
InChI=1S/C20H24N6O4.C4H4O4/c1-30-19-17(10-22-20(21)24-19)18(27)23-13-8-15-6-7-16(9-13)25(15)11-12-2-4-14(5-3-12)26(28)29;5-3(6)1-2-4(7)8/h2-5,10,13,15-16H,6-9,11H2,1H3,(H,23,27)(H2,21,22,24);1-2H,(H,5,6)(H,7,8)
InChI Key:
JVYODYZPSDCIKO-UHFFFAOYSA-N
SMILES:
OC(=O)C=CC(=O)O.COc1nc(N)ncc1C(=O)NC1CC2CCC(C1)N2Cc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
728
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
528.197g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
528.522g/mol
Monoisotopic Mass:
528.197g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
214A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
1
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