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Chemical ID: 6706808
Chemical ID:
6706808
Name [?]:
7-ethyl-8-(2-hydroxy-2-phenyl-ethyl)amino-1,3-dimethyl-9H-purine-2,6-dione
SMILES [?]:
CCn1c2c([nH+]c1NCC(c3ccccc3)O)n(c(=O)n(c2=O)C)C
InChi [?]:
InChI=1/C17H21N5O3/c1-4-22-13-14(20(2)17(25)21(3)15(13)24)19-16(22)18-10-12(23)11-8-6-5-7-9-11/h5-9,12,23H,4,10H2,1-3H3,(H,18,19)/p+1
InChi Info:
AuxInfo=1/1/N:1,25,24,2,14,13,15,12,16,9,11,10,4,5,22,7,19,8,6,18,21,3,17,23,20/E:(6,7)(8,9)/rA:25cCCNCCN+CNCCCCCCCCONCONCOCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s10;s5;s18;d19;s19;s4s21;d22;s21;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22N5O3+ |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -21.7201 |
Area: | 549.723 |
Solvation: | -35.4631 |
Coulombic: | -63.7602 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 344.388 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.61 |
LogP (Chemaxon): | 2.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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