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Home > Other Building Blocks > 91996-86-0
91996-86-0 | Pyrimido[4,5-d]pyrimidin-4(1H)-one, 7-(methylthio)-
CAS No: 91996-86-0 Catalog No: AG01FMSR MDL No:MFCD01566483
Product Description
Catalog Number:
AG01FMSR
Chemical Name:
Pyrimido[4,5-d]pyrimidin-4(1H)-one, 7-(methylthio)-
CAS Number:
91996-86-0
Molecular Formula:
C7H6N4OS
Molecular Weight:
194.2137
MDL Number:
MFCD01566483
IUPAC Name:
2-methylsulfanyl-6H-pyrimido[4,5-d]pyrimidin-5-one
InChI:
InChI=1S/C7H6N4OS/c1-13-7-8-2-4-5(11-7)9-3-10-6(4)12/h2-3H,1H3,(H,8,9,10,11,12)
InChI Key:
QSYONTNEHMOPDC-UHFFFAOYSA-N
SMILES:
CSc1ncc2c(n1)nc[nH]c2=O
Properties
Complexity:
245
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
194.026g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
194.212g/mol
Monoisotopic Mass:
194.026g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
92.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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