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Chemical ID: 4760082
Chemical ID:
4760082
Name [?]:
7-[2-hydroxy-3-(4-phenylpiperazin-1-yl)-propyl]-1,3-dimethyl-purine-2,6-dione
SMILES [?]:
Cn1c2c(c(=O)n(c1=O)C)n(cn2)CC(CN3CCN(CC3)c4ccccc4)O
InChi [?]:
InChI=1/C20H26N6O3/c1-22-18-17(19(28)23(2)20(22)29)26(14-21-18)13-16(27)12-24-8-10-25(11-9-24)15-6-4-3-5-7-15/h3-7,14,16,27H,8-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,26,25,27,24,28,18,22,19,21,16,14,12,23,15,4,3,5,8,13,2,7,17,20,11,29,6,9/E:(4,5)(6,7)(8,9)(10,11)/rA:29cCNCCCONCOCNCNCCCNCCNCCCCCCCCO/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s7;s4;s11;s3d12;s11;s14;s15;s16;s17;s18;s19;s20;s17s21;s20;s23;d24;s25;d26;d23s27;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H26N6O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2058 |
Area: | 604.804 |
Solvation: | -4.91429 |
Coulombic: | -75.2554 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 398.459 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.5 |
LogP (Chemaxon): | 1.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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