ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5817439

CN1C2C(C(=O)N(C1=O)Cc3ccccc3)N(C(=N2)NCC4CCCO4)Cc5ccccc5

Chemical ID:

5817439

Name [?]:

1,7-dibenzyl-3-methyl-8-(tetrahydrofuran-2-ylmethylamino)-4,5-dihydropurine-2,6-dione

SMILES [?]:

CN1C2C(C(=O)N(C1=O)Cc3ccccc3)N(C(=N2)NCC4CCCO4)Cc5ccccc5

InChi [?]:

InChI=1/C25H29N5O3/c1-28-22-21(23(31)30(25(28)32)17-19-11-6-3-7-12-19)29(16-18-9-4-2-5-10-18)24(27-22)26-15-20-13-8-14-33-20/h2-7,9-12,20-22H,8,13-17H2,1H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,31,14,30,32,13,15,24,29,33,12,16,23,25,21,27,10,28,11,22,4,3,5,18,8,20,19,2,17,7,6,9,26/E:(4,5)(6,7)(9,10)(11,12)/rA:33cCNCCCONCOCCCCCCCNCNNCCCCCOCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s2s7;d8;s7;s10;s11;d12;s13;d14;d11s15;s4;s17;s3d18;s18;s20;s21;s22;s23;s24;s22s25;s17;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₉N₅O₃
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	3

ZAP Information [?]

Total:	11.5556
Area:	657.339
Solvation:	-4.87782
Coulombic:	-71.0454

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	447.53
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.31
LogP (Chemaxon):	3.74

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