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Chemical ID: 6637498
Chemical ID:
6637498
Name [?]:
9-benzyl-3-methyl-purine-2,6-dione
SMILES [?]:
Cn1c2c(c(=O)[nH]c1=O)ncn2Cc3ccccc3
InChi [?]:
InChI=1/C13H12N4O2/c1-16-12-10(11(18)15-13(16)19)14-8-17(12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,15,18,19)
InChi Info:
AuxInfo=1/1/N:1,17,16,18,15,19,13,11,14,4,5,3,8,10,7,2,12,6,9/E:(3,4)(5,6)/rA:19nCNCCCONCONCNCCCCCCC/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s4;d10;s3s11;s12;s13;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12N4O2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.0138 |
Area: | 424.278 |
Solvation: | -2.59314 |
Coulombic: | -52.2265 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 256.26 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.39 |
LogP (Chemaxon): | 1.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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