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Chemical ID: 6849466
Chemical ID:
6849466
Name [?]:
6-(7H-purin-6-ylsulfanyl)-2H-1,2,4-triazine-3,5-dione
SMILES [?]:
c1[nH]c2c(n1)ncnc2Sc3c(=O)[nH]c(=O)[nH]n3
InChi [?]:
InChI=1/C8H5N7O2S/c16-5-7(14-15-8(17)13-5)18-6-3-4(10-1-9-3)11-2-12-6/h1-2H,(H,9,10,11,12)(H2,13,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,7,3,4,12,9,11,15,2,5,6,8,14,18,17,13,16,10/rA:18nCNCCNNCNCSCCONCONN/rB:s1;s2;s3;d1s4;d4;s6;d7;d3s8;s9;s10;s11;d12;s12;s14;d15;s15;d11s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H5N7O2S |
All Atoms: | 23 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.03385 |
Area: | 406.14 |
Solvation: | -3.11966 |
Coulombic: | -70.1158 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 263.237 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | -0.53 |
LogP (Chemaxon): | -0.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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