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Chemical ID: 5611503
Chemical ID:
5611503
Name [?]:
8-benzooxazol-2-ylsulfanyl-7-isopentyl-3-methyl-purine-2,6-dione
SMILES [?]:
CC(C)CCn1c2c(=O)[nH]c(=O)n(c2nc1Sc3nc4ccccc4o3)C
InChi [?]:
InChI=1/C18H19N5O3S/c1-10(2)8-9-23-13-14(22(3)16(25)21-15(13)24)20-17(23)27-18-19-11-6-4-5-7-12(11)26-18/h4-7,10H,8-9H2,1-3H3,(H,21,24,25)
InChi Info:
AuxInfo=1/1/N:1,3,27,22,23,21,24,4,5,2,20,25,7,14,8,11,16,18,19,15,10,13,6,9,12,26,17/E:(1,2)/rA:27nCCCCCNCCONCONCNCSCNCCCCCCOC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s8;s10;d11;s11;d7s13;s14;s6d15;s16;s17;d18;s19;s20;d21;s22;d23;d20s24;s18s25;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N5O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5617 |
Area: | 568.131 |
Solvation: | -2.64156 |
Coulombic: | -69.208 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 385.441 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.62 |
LogP (Chemaxon): | 5.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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