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114378-32-4 | 6H-Purin-6-one, 2-amino-7-benzo[a]pyren-6-yl-1,7-dihydro-
CAS No: 114378-32-4 Catalog No: AG000B82 MDL No:
Product Description
Catalog Number:
AG000B82
Chemical Name:
6H-Purin-6-one, 2-amino-7-benzo[a]pyren-6-yl-1,7-dihydro-
CAS Number:
114378-32-4
Molecular Formula:
C25H15N5O
Molecular Weight:
401.4195
IUPAC Name:
2-amino-7-benzo[b]pyren-6-yl-1H-purin-6-one
InChI:
InChI=1S/C25H15N5O/c26-25-28-23-22(24(31)29-25)30(12-27-23)21-17-7-2-1-6-15(17)16-10-8-13-4-3-5-14-9-11-18(21)20(16)19(13)14/h1-12H,(H3,26,28,29,31)
InChI Key:
VDYQBPUYFKNVTH-UHFFFAOYSA-N
SMILES:
Nc1nc2ncn(c2c(=O)[nH]1)c1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1
Properties
Complexity:
784
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
401.128g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
401.429g/mol
Monoisotopic Mass:
401.128g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
85.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
Literature
| Title | Journal |
|---|---|
| Analysis of N7-(benzo[a]pyrene-6-yl)guanine in urine using two-step solid-phase extraction and isotope dilution with liquid chromatography/tandem mass spectrometry. | Rapid communications in mass spectrometry : RCM 20050101 |
| Probing the interaction of benzo[a]pyrene adducts and metabolites with monoclonal antibodies using fluorescence line-narrowing spectroscopy. | Analytical chemistry 20040201 |
| Novel biosensor chip for simultaneous detection of DNA-carcinogen adducts with low-temperature fluorescence. | Biosensors & bioelectronics 20040115 |
| Extraction and purification of depurinated benzo[a]pyrene-adducted DNA bases from human urine by immunoaffinity chromatography coupled with HPLC and analysis by LC/quadrupole ion-trap MS. | Chemical research in toxicology 20030401 |
| Detection and quantification of depurinated benzo[a]pyrene-adducted DNA bases in the urine of cigarette smokers and women exposed to household coal smoke. | Chemical research in toxicology 20010201 |
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