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19844-93-0 | 1H-Purine-2,6-dione, 3,9-dihydro-3-(phenylmethyl)-
CAS No: 19844-93-0 Catalog No: AG002BIH MDL No:MFCD27946926
Product Description
Catalog Number:
AG002BIH
Chemical Name:
1H-Purine-2,6-dione, 3,9-dihydro-3-(phenylmethyl)-
CAS Number:
19844-93-0
Molecular Formula:
C12H10N4O2
Molecular Weight:
242.2334
MDL Number:
MFCD27946926
IUPAC Name:
3-benzyl-7H-purine-2,6-dione
InChI:
InChI=1S/C12H10N4O2/c17-11-9-10(14-7-13-9)16(12(18)15-11)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14)(H,15,17,18)
InChI Key:
YWCSDTAKJJLSPO-UHFFFAOYSA-N
SMILES:
O=c1[nH]c(=O)n(c2c1nc[nH]2)Cc1ccccc1
Properties
Complexity:
354
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.08g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
242.238g/mol
Monoisotopic Mass:
242.08g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
78.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| Preparation of 8-substituted xanthine CVT-124 precursor by late stage pyrimidine ring closure. | The Journal of organic chemistry 20020111 |
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