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80003-63-0 | 5-acetyl-10-amino-2,6,9,11-tetrazabicyclo[5.4.0]undeca-5,9,12-trien-8-one
CAS No: 80003-63-0 Catalog No: AG005DS5 MDL No:
Product Description
Catalog Number:
AG005DS5
Chemical Name:
5-acetyl-10-amino-2,6,9,11-tetrazabicyclo[5.4.0]undeca-5,9,12-trien-8-one
CAS Number:
80003-63-0
Molecular Formula:
C9H11N5O2
Molecular Weight:
221.2159
IUPAC Name:
6-acetyl-2-amino-3,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-4-one
InChI:
InChI=1S/C9H11N5O2/c1-4(15)5-2-3-11-7-6(12-5)8(16)14-9(10)13-7/h2-3H2,1H3,(H4,10,11,13,14,16)
InChI Key:
XEAAIJWYCBLWNK-UHFFFAOYSA-N
SMILES:
CC(=O)C1=Nc2c(NCC1)[nH]c(nc2=O)N
Properties
Complexity:
461
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
221.091g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
221.22g/mol
Monoisotopic Mass:
221.091g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.9
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