Chemical ID: 4614031

CC(=C)Cn1c2c(nc1NN=C3c4ccccc4NC3=O)n(c(=O)n(c2=O)C)C
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

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Descriptor Annotations

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