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Chemical ID: 5715223
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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