Chemical ID: 6142377

CCOC(=O)c1ccc(cc1)Nc2c3c([nH]cn3)ncn2
Chemical ID:
6142377
Name [?]:
ethyl 4-(9H-purin-6-ylamino)benzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)Nc2c3c([nH]cn3)ncn2
InChi [?]:
InChI=1/C14H13N5O2/c1-2-21-14(20)9-3-5-10(6-4-9)19-13-11-12(16-7-15-11)17-8-18-13/h3-8H,2H2,1H3,(H2,15,16,17,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,7,11,8,10,17,20,6,9,14,15,13,4,18,16,19,21,12,5,3/E:(3,4)(5,6)/rA:21nCCOCOCCCCCCNCCCNCNNCN/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;s13;d14;s15;s16;s14d17;s15;d19;d13s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H13N5O2
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:9.38259
Area:480.923
Solvation:-2.64049
Coulombic:-59.1949
Bond Count [?]
All:23
Single:15
Double:8
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:283.286
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.05
LogP (Chemaxon):1.68

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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