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Chemical ID: 6256677
Chemical ID:
6256677
Name [?]:
7-[(2-chlorophenyl)methyl]-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-purine-2,6-dione
SMILES [?]:
CC1CN(CC(O1)C)Cc2nc3c(n2Cc4ccccc4Cl)c(=O)n(c(=O)n3C)C
InChi [?]:
InChI=1/C21H26ClN5O3/c1-13-9-26(10-14(2)30-13)12-17-23-19-18(20(28)25(4)21(29)24(19)3)27(17)11-15-7-5-6-8-16(15)22/h5-8,13-14H,9-12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,8,29,30,18,19,17,20,3,5,15,9,2,6,16,21,10,13,12,23,26,22,11,28,25,4,14,24,27,7/E:(1,2)(9,10)(13,14)/rA:30cCCCNCCOCCCNCCNCCCCCCCClCONCONCC/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;s9;d10;s11;d12;s10s13;s14;s15;s16;d17;s18;d19;d16s20;s21;s13;d23;s23;s25;d26;s12s26;s28;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26ClN5O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.9603 |
Area: | 600.261 |
Solvation: | -4.04623 |
Coulombic: | -62.4583 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 431.916 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.12 |
LogP (Chemaxon): | 3.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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