Chemical ID: 5327598

CC(C)C(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3ccc(c(c3)Cl)C(=O)O
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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Descriptor Annotations

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