ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7287428

CCCCn1c2c(c(=O)[nH]c1=O)n(c(n2)c3ccc(cc3)c4ccccc4)C

Chemical ID:

7287428

Name [?]:

3-butyl-7-methyl-8-(4-phenylphenyl)-purine-2,6-dione

SMILES [?]:

CCCCn1c2c(c(=O)[nH]c1=O)n(c(n2)c3ccc(cc3)c4ccccc4)C

InChi [?]:

InChI=1/C22H22N4O2/c1-3-4-14-26-20-18(21(27)24-22(26)28)25(2)19(23-20)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3,(H,24,27,28)

InChi Info:

AuxInfo=1/1/N:1,28,2,3,25,24,26,23,27,18,20,17,21,4,22,19,16,7,14,6,8,11,15,10,13,5,9,12/E:(6,7)(8,9)(10,11)(12,13)/rA:28nCCCCNCCCONCONCNCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;s8;s5s10;d11;s7;s13;s6d14;s14;s16;d17;s18;d19;d16s20;s19;s22;d23;s24;d25;d22s26;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂N₄O₂
All Atoms:	50
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5503
Area:	598.693
Solvation:	-2.41704
Coulombic:	-55.7058

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	374.436
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.61
LogP (Chemaxon):	5.35

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value