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Chemical ID: 5640138
Chemical ID:
5640138
Name [?]:
3-benzyl-1-[(2-chloro-6-fluoro-phenyl)methyl]-7-ethyl-purine-2,6-dione
SMILES [?]:
CCn1cnc2c1c(=O)n(c(=O)n2Cc3ccccc3)Cc4c(cccc4Cl)F
InChi [?]:
InChI=1/C21H18ClFN4O2/c1-2-25-13-24-19-18(25)20(28)27(12-15-16(22)9-6-10-17(15)23)21(29)26(19)11-14-7-4-3-5-8-14/h3-10,13H,2,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,18,17,19,25,16,20,26,24,14,21,4,15,22,27,23,7,6,8,11,28,29,5,3,13,10,9,12/E:(4,5)(7,8)/rA:29nCCNCNCCCONCONCCCCCCCCCCCCCCClF/rB:s1;s2;s3;d4;s5;s3d6;s7;d8;s8;s10;d11;s6s11;s13;s14;s15;d16;s17;d18;d15s19;s10;s21;s22;d23;s24;d25;d22s26;s27;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18ClFN4O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3193 |
Area: | 551.205 |
Solvation: | -3.46084 |
Coulombic: | -53.5057 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 412.844 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.13 |
LogP (Chemaxon): | 4.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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