Chemical ID: 6637498

Cn1c2c(c(=O)[nH]c1=O)ncn2Cc3ccccc3
Chemical ID:
6637498
Name [?]:
9-benzyl-3-methyl-purine-2,6-dione
SMILES [?]:
Cn1c2c(c(=O)[nH]c1=O)ncn2Cc3ccccc3
InChi [?]:
InChI=1/C13H12N4O2/c1-16-12-10(11(18)15-13(16)19)14-8-17(12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,15,18,19)
InChi Info:
AuxInfo=1/1/N:1,17,16,18,15,19,13,11,14,4,5,3,8,10,7,2,12,6,9/E:(3,4)(5,6)/rA:19nCNCCCONCONCNCCCCCCC/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s4;d10;s3s11;s12;s13;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H12N4O2
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:8.0138
Area:424.278
Solvation:-2.59314
Coulombic:-52.2265
Bond Count [?]
All:21
Single:14
Double:7
Rotors:2
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:256.26
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:1.39
LogP (Chemaxon):1.51

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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