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730949-84-5 | 2-(3-benzyl-7-ethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)acetic acid
CAS No: 730949-84-5 Catalog No: AG019II2 MDL No:MFCD04621481
Product Description
Catalog Number:
AG019II2
Chemical Name:
2-(3-benzyl-7-ethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)acetic acid
CAS Number:
730949-84-5
Molecular Formula:
C16H16N4O4
Molecular Weight:
328.3226
MDL Number:
MFCD04621481
IUPAC Name:
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetic acid
InChI:
InChI=1S/C16H16N4O4/c1-2-18-10-17-14-13(18)15(23)20(9-12(21)22)16(24)19(14)8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,21,22)
InChI Key:
FYLYGKGYYBVTBK-UHFFFAOYSA-N
SMILES:
CCn1cnc2c1c(=O)n(c(=O)n2Cc1ccccc1)CC(=O)O
Properties
Complexity:
520
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
328.117g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
328.328g/mol
Monoisotopic Mass:
328.117g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
95.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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