Chemical ID: 4561567

CC(C)CCn1c2c(=O)[nH]c(=O)n(c2nc1N(C)Cc3ccccc3)C
Chemical ID:
4561567
Name [?]:
8-(benzyl-methyl-amino)-7-isopentyl-3-methyl-purine-2,6-dione
SMILES [?]:
CC(C)CCn1c2c(=O)[nH]c(=O)n(c2nc1N(C)Cc3ccccc3)C
InChi [?]:
InChI=1/C19H25N5O2/c1-13(2)10-11-24-15-16(23(4)19(26)21-17(15)25)20-18(24)22(3)12-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H,21,25,26)
InChi Info:
AuxInfo=1/1/N:1,3,18,26,23,22,24,21,25,4,5,19,2,20,7,14,8,16,11,15,10,17,13,6,9,12/E:(1,2)(6,7)(8,9)/rA:26nCCCCCNCCONCONCNCNCCCCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s8;s10;d11;s11;d7s13;s14;s6d15;s16;s17;s17;s19;s20;d21;s22;d23;d20s24;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H25N5O2
All Atoms:26
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:11.6065
Area:568.27
Solvation:-2.60024
Coulombic:-61.5418
Bond Count [?]
All:28
Single:21
Double:7
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:355.434
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.63
LogP (Chemaxon):4.65

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Descriptor Annotations

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