Chemical ID: 6236595

COC(=O)c1ccc(cc1)Nc2c3c([nH]cn3)ncn2
Chemical ID:
6236595
Name [?]:
methyl 4-(9H-purin-6-ylamino)benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)Nc2c3c([nH]cn3)ncn2
InChi [?]:
InChI=1/C13H11N5O2/c1-20-13(19)8-2-4-9(5-3-8)18-12-10-11(15-6-14-10)16-7-17-12/h2-7H,1H3,(H2,14,15,16,17,18)
InChi Info:
AuxInfo=1/1/N:1,6,10,7,9,16,19,5,8,13,14,12,3,17,15,18,20,11,4,2/E:(2,3)(4,5)/rA:20nCOCOCCCCCCNCCCNCNNCN/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s14;s15;s13d16;s14;d18;d12s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H11N5O2
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:8.53569
Area:451.525
Solvation:-2.75243
Coulombic:-58.8857
Bond Count [?]
All:22
Single:14
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:269.259
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:1.63
LogP (Chemaxon):1.34

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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