Chemical ID: 3968439

CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccccc3
Chemical ID:
3968439
Name [?]:
2-(6-benzylamino-9-isopropyl-purin-2-yl)aminobutan-1-ol
SMILES [?]:
CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccccc3
InChi [?]:
InChI=1/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,17,18,2,24,23,25,22,26,20,4,14,16,21,3,10,9,11,7,19,15,6,8,12,13,5/E:(2,3)(6,7)(8,9)/rA:26cCCCCONCNCCCNNCNCCCNCCCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;d8;s9;d10;d7s11;s11;s13;s10d14;s13;s16;s16;s9;s19;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H26N6O
All Atoms:26
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:11.9891
Area:600.223
Solvation:-3.01651
Coulombic:-67.3887
Bond Count [?]
All:28
Single:21
Double:7
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:354.45
H-Bond Donors:3
H-Bond Acceptors:3
XLogP:3.51
LogP (Chemaxon):3.59

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue