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Chemical ID: 7285950
Chemical ID:
7285950
Name [?]:
3-benzyl-7-methyl-8-(4-pyridyl)purine-2,6-dione
SMILES [?]:
Cn1c2c(=O)[nH]c(=O)n(c2nc1c3ccncc3)Cc4ccccc4
InChi [?]:
InChI=1/C18H15N5O2/c1-22-14-16(20-15(22)13-7-9-19-10-8-13)23(18(25)21-17(14)24)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,21,24,25)
InChi Info:
AuxInfo=1/1/N:1,23,22,24,21,25,14,18,15,17,19,20,13,3,12,10,4,7,16,11,6,2,9,5,8/E:(3,4)(5,6)(7,8)(9,10)/rA:25nCNCCONCONCNCCCCNCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s7;d3s9;s10;s2d11;s12;s13;d14;s15;d16;d13s17;s9;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N5O2 |
All Atoms: | 40 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.79856 |
Area: | 511.704 |
Solvation: | -2.99405 |
Coulombic: | -57.7735 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 333.344 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.77 |
LogP (Chemaxon): | 2.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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