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Chemical ID: 3968439
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
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Experimental Annotations
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Descriptor Annotations
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