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Chemical ID: 5327598
Chemical ID:
5327598
Name [?]:
2-chloro-4-[2-[1-(hydroxymethyl)-2-methyl-propyl]amino-9-isopropyl-purin-6-yl]amino-benzoic acid
SMILES [?]:
CC(C)C(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3ccc(c(c3)Cl)C(=O)O
InChi [?]:
InChI=1/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,3,18,19,22,23,26,5,15,2,17,21,24,25,4,11,10,12,28,8,27,16,20,7,9,13,14,6,29,30/E:(1,2)(3,4)(29,30)/rA:30cCCCCCONCNCCCNNCNCCCNCCCCCCClCOO/rB:s1;s2;s2;s4;s5;s4;s7;s8;d9;s10;d11;d8s12;s12;s14;s11d15;s14;s17;s17;s10;s20;s21;d22;s23;d24;d21s25;s25;s24;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H25ClN6O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0369 |
Area: | 641.918 |
Solvation: | -4.01107 |
Coulombic: | -92.6013 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 432.904 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 5 |
XLogP: | 3.9 |
LogP (Chemaxon): | 1.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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