Chemical ID: 4764999

CC(=O)Nc1cccc(c1)n2c3c(c(=O)n(c2=O)Cc4ccccc4)[nH]cn3
Chemical ID:
4764999
Name [?]:
N-[3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)phenyl]acetamide
SMILES [?]:
CC(=O)Nc1cccc(c1)n2c3c(c(=O)n(c2=O)Cc4ccccc4)[nH]cn3
InChi [?]:
InChI=1/C20H17N5O3/c1-13(26)23-15-8-5-9-16(10-15)25-18-17(21-12-22-18)19(27)24(20(25)28)11-14-6-3-2-4-7-14/h2-10,12H,11H2,1H3,(H,21,22)(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,23,22,24,7,21,25,6,8,10,19,27,2,20,5,9,13,12,14,17,26,28,4,16,11,3,15,18/E:(3,4)(6,7)/rA:28nCCONCCCCCCNCCCONCOCCCCCCCNCN/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s13;d14;s14;s11s16;d17;s16;s19;s20;d21;s22;d23;d20s24;s13;s26;s12d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H17N5O3
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.3914
Area:569.251
Solvation:-3.83986
Coulombic:-72.1368
Bond Count [?]
All:31
Single:20
Double:11
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:375.381
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:1.73
LogP (Chemaxon):2.68

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Descriptor Annotations

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