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Chemical ID: 4593121
Chemical ID:
4593121
Name [?]:
7-allyl-8-benzylsulfanyl-3-methyl-purine-2,6-dione
SMILES [?]:
Cn1c2c(c(=O)[nH]c1=O)n(c(n2)SCc3ccccc3)CC=C
InChi [?]:
InChI=1/C16H16N4O2S/c1-3-9-20-12-13(19(2)15(22)18-14(12)21)17-16(20)23-10-11-7-5-4-6-8-11/h3-8H,1,9-10H2,2H3,(H,18,21,22)
InChi Info:
AuxInfo=1/1/N:23,1,22,18,17,19,16,20,21,14,15,4,3,5,8,11,12,7,2,10,6,9,13/E:(5,6)(7,8)/rA:23nCNCCCONCONCNSCCCCCCCCCC/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s4;s10;s3d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s10;s21;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16N4O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.882 |
Area: | 526.138 |
Solvation: | -2.27141 |
Coulombic: | -56.0032 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 328.39 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.17 |
LogP (Chemaxon): | 4.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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