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1811-38-7 | 7H-Purine-7-propanenitrile, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-
CAS No: 1811-38-7 Catalog No: AG0022OO MDL No:
Product Description
Catalog Number:
AG0022OO
Chemical Name:
7H-Purine-7-propanenitrile, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-
CAS Number:
1811-38-7
Molecular Formula:
C10H11N5O2
Molecular Weight:
233.2266
IUPAC Name:
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanenitrile
InChI:
InChI=1S/C10H11N5O2/c1-13-8-7(9(16)14(2)10(13)17)15(6-12-8)5-3-4-11/h6H,3,5H2,1-2H3
InChI Key:
KAVJVVVIFOIZKM-UHFFFAOYSA-N
SMILES:
N#CCCn1cnc2c1c(=O)n(C)c(=O)n2C
NSC Number:
521012
Properties
Complexity:
401
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
233.091g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
233.231g/mol
Monoisotopic Mass:
233.091g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
82.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.8
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