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Chemical ID: 5253747
Chemical ID:
5253747
Name [?]:
[4-[2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)ethoxy]phenyl] acetate
SMILES [?]:
CC(=O)Oc1ccc(cc1)OCCn2cnc3c2c(=O)n(c(=O)n3C)C
InChi [?]:
InChI=1/C17H18N4O5/c1-11(22)26-13-6-4-12(5-7-13)25-9-8-21-10-18-15-14(21)16(23)20(3)17(24)19(15)2/h4-7,10H,8-9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,26,7,9,6,10,13,12,15,2,8,5,18,17,19,22,16,24,21,14,3,20,23,11,4/E:(4,5)(6,7)/rA:26nCCOOCCCCCCOCCNCNCCCONCONCC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s14;d15;s16;s14d17;s18;d19;s19;s21;d22;s17s22;s24;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18N4O5 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.6036 |
Area: | 565.076 |
Solvation: | -4.52329 |
Coulombic: | -71.8809 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 358.349 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.02 |
LogP (Chemaxon): | 1.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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