Chemical ID: 5715223

Cn1cnc(c1Sc2c3c([nH]cn3)ncn2)N(=O)=O
Chemical ID:
5715223
Name [?]:
6-(3-methyl-5-nitro-imidazol-4-yl)sulfanyl-9H-purine
SMILES [?]:
Cn1cnc(c1Sc2c3c([nH]cn3)ncn2)N(=O)=O
InChi [?]:
InChI=1/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)
InChi Info:
AuxInfo=1/1/N:1,12,15,3,9,10,5,8,6,13,11,14,16,4,2,17,18,19,7/E:(17,18)/CRV:16.5/rA:19nCNCNCCSCCCNCNNCNNOO/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s10;s11;s9d12;s10;d14;d8s15;s5;d17;d17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H7N7O2S
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:3.97671
Area:431.289
Solvation:-6.80551
Coulombic:-55.5877
Bond Count [?]
All:21
Single:13
Double:8
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:277.264
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:0.66
LogP (Chemaxon):1.6

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Descriptor Annotations

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