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Chemical ID: 7377044
Chemical ID:
7377044
Name [?]:
[2-(4-amino-1,3-dimethyl-2,6-dioxo-pyrimidin-5-yl)-2-oxo-ethyl] 3-(2-furyl)-2-(5-phenyltetrazol-1-yl)-prop-2-enoate
SMILES [?]:
Cn1c(c(c(=O)n(c1=O)C)C(=O)COC(=O)C(=Cc2ccco2)n3c(nnn3)c4ccccc4)N
InChi [?]:
InChI=1/C22H19N7O6/c1-27-18(23)17(20(31)28(2)22(27)33)16(30)12-35-21(32)15(11-14-9-6-10-34-14)29-19(24-25-26-29)13-7-4-3-5-8-13/h3-11H,12,23H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,32,31,33,21,30,34,20,22,18,13,29,19,17,11,4,3,25,5,15,8,35,26,27,28,2,7,24,12,6,16,9,23,14/E:(4,5)(7,8)/rA:35nCNCCCONCOCCOCOCOCCCCCCONCNNNCCCCCCN/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s7;s4;d11;s11;s13;s14;d15;s15;w17;s18;d19;s20;d21;s19s22;s17;s24;d25;s26;s24d27;s25;s29;d30;s31;d32;d29s33;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19N7O6 |
All Atoms: | 54 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3136 |
Area: | 671.576 |
Solvation: | -5.47576 |
Coulombic: | -90.4108 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 477.43 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 0.5 |
LogP (Chemaxon): | 1.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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