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Home > Nitro Compounds > 15870-55-0
15870-55-0 | 6H-Purin-6-one, 1,9-dihydro-2-[[(3-nitrophenyl)methyl]thio]-
CAS No: 15870-55-0 Catalog No: AG001QSI MDL No:
Product Description
Catalog Number:
AG001QSI
Chemical Name:
6H-Purin-6-one, 1,9-dihydro-2-[[(3-nitrophenyl)methyl]thio]-
CAS Number:
15870-55-0
Molecular Formula:
C12H9N5O3S
Molecular Weight:
303.2966
IUPAC Name:
2-[(3-nitrophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
InChI:
InChI=1S/C12H9N5O3S/c18-11-9-10(14-6-13-9)15-12(16-11)21-5-7-2-1-3-8(4-7)17(19)20/h1-4,6H,5H2,(H2,13,14,15,16,18)
InChI Key:
DIKVHTCRLXZEJN-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cccc(c1)CSc1[nH]c(=O)c2c(n1)[nH]cn2
Properties
Complexity:
466
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
303.043g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
303.296g/mol
Monoisotopic Mass:
303.043g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
141A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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