Chemical ID: 4955436

Cn1c(nc2c1c(=O)n(c(=O)n2C)C)Cc3ccc(cc3)N
Chemical ID:
4955436
Name [?]:
8-[(4-aminophenyl)methyl]-1,3,7-trimethyl-purine-2,6-dione
SMILES [?]:
Cn1c(nc2c1c(=O)n(c(=O)n2C)C)Cc3ccc(cc3)N
InChi [?]:
InChI=1/C15H17N5O2/c1-18-11(8-9-4-6-10(16)7-5-9)17-13-12(18)14(21)20(3)15(22)19(13)2/h4-7H,8,16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,13,14,17,21,18,20,15,16,19,3,6,5,7,10,22,4,2,12,9,8,11/E:(4,5)(6,7)/rA:22nCNCNCCCONCONCCCCCCCCCN/rB:s1;s2;d3;s4;s2d5;s6;d7;s7;s9;d10;s5s10;s12;s9;s3;s15;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H17N5O2
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:9.35979
Area:477.142
Solvation:-2.56877
Coulombic:-64.4376
Bond Count [?]
All:24
Single:17
Double:7
Rotors:2
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:299.328
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:0.45
LogP (Chemaxon):1.76

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue