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Chemical ID: 4614031
Chemical ID:
4614031
Name [?]:
1,3-dimethyl-7-(2-methylprop-2-enyl)-8-(2-oxoindolin-3-ylidene)aminoamino-purine-2,6-dione
SMILES [?]:
CC(=C)Cn1c2c(nc1NN=C3c4ccccc4NC3=O)n(c(=O)n(c2=O)C)C
InChi [?]:
InChI=1/C19H19N7O3/c1-10(2)9-26-14-15(24(3)19(29)25(4)17(14)28)21-18(26)23-22-13-11-7-5-6-8-12(11)20-16(13)27/h5-8H,1,9H2,2-4H3,(H,21,23)(H,20,22,27)
InChi Info:
AuxInfo=1/1/N:3,1,29,28,15,16,14,17,4,2,13,18,12,6,7,20,26,9,23,19,8,11,10,22,25,5,21,27,24/rA:29nCCCCNCCNCNNCCCCCCCNCONCONCOCC/rB:s1;d2;s2;s4;s5;d6;s7;s5d8;s9;s10;w11;s12;s13;d14;s15;d16;d13s17;s18;s12s19;d20;s7;s22;d23;s23;s6s25;d26;s25;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19N7O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6194 |
Area: | 575.252 |
Solvation: | -3.76185 |
Coulombic: | -81.7033 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 393.4 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.65 |
LogP (Chemaxon): | 3.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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