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Chemical ID: 6622397
Chemical ID:
6622397
Name [?]:
1,3-dimethyl-7-[2-(2-naphthyloxy)ethyl]purine-2,6-dione
SMILES [?]:
Cn1c2c(c(=O)n(c1=O)C)n(cn2)CCOc3ccc4ccccc4c3
InChi [?]:
InChI=1/C19H18N4O3/c1-21-17-16(18(24)22(2)19(21)25)23(12-20-17)9-10-26-15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11-12H,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,22,23,21,24,19,18,14,15,26,12,20,25,17,4,3,5,8,13,2,7,11,6,9,16/rA:26nCNCCCONCOCNCNCCOCCCCCCCCCC/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s7;s4;s11;s3d12;s11;s14;s15;s16;s17;d18;s19;s20;d21;s22;d23;d20s24;d17s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N4O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1906 |
Area: | 547.68 |
Solvation: | -3.5014 |
Coulombic: | -56.8567 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 350.371 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.5 |
LogP (Chemaxon): | 3.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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