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Chemical ID: 4607954
Chemical ID:
4607954
Name [?]:
7-(2-methoxyethyl)-3-methyl-8-(1-phenylethylideneaminoamino)purine-2,6-dione
SMILES [?]:
CC(=NNc1nc2c(n1CCOC)c(=O)[nH]c(=O)n2C)c3ccccc3
InChi [?]:
InChI=1/C17H20N6O3/c1-11(12-7-5-4-6-8-12)20-21-16-18-14-13(23(16)9-10-26-3)15(24)19-17(25)22(14)2/h4-8H,9-10H2,1-3H3,(H,18,21)(H,19,24,25)
InChi Info:
AuxInfo=1/1/N:1,20,13,24,23,25,22,26,10,11,2,21,8,7,14,5,17,6,16,3,4,19,9,15,18,12/E:(5,6)(7,8)/rA:26nCCNNCNCCNCCOCCONCONCCCCCCC/rB:s1;w2;s3;s4;d5;s6;d7;s5s8;s9;s10;s11;s12;s8;d14;s14;s16;d17;s7s17;s19;s2;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20N6O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.82473 |
Area: | 581.825 |
Solvation: | -4.7209 |
Coulombic: | -70.5434 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 356.379 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.13 |
LogP (Chemaxon): | 1.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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