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1513882-52-4 | Imidodicarbonic acid, 2-(3-iodo-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-, 1,3-bis(1,1-dimethylethyl) ester
CAS No: 1513882-52-4 Catalog No: AG00ABSI MDL No:
Product Description
Catalog Number:
AG00ABSI
Chemical Name:
Imidodicarbonic acid, 2-(3-iodo-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-, 1,3-bis(1,1-dimethylethyl) ester
CAS Number:
1513882-52-4
Molecular Formula:
C15H20IN5O4
Molecular Weight:
461.2549
IUPAC Name:
tert-butyl N-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
InChI:
InChI=1S/C15H20IN5O4/c1-14(2,3)24-12(22)21(13(23)25-15(4,5)6)11-8-9(16)19-20-10(8)17-7-18-11/h7H,1-6H3,(H,17,18,19,20)
InChI Key:
QGYLHBIKQBTBNK-UHFFFAOYSA-N
SMILES:
O=C(N(c1ncnc2c1c(I)n[nH]2)C(=O)OC(C)(C)C)OC(C)(C)C
Properties
Complexity:
491
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
461.056g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
461.26g/mol
Monoisotopic Mass:
461.056g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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