Chemical ID: 4983721

CC(C)CCn1c2c(=O)[nH]c(=O)n(c2nc1Sc3nc4ccccc4s3)C
Chemical ID:
4983721
Name [?]:
8-benzothiazol-2-ylsulfanyl-7-isopentyl-3-methyl-purine-2,6-dione
SMILES [?]:
CC(C)CCn1c2c(=O)[nH]c(=O)n(c2nc1Sc3nc4ccccc4s3)C
InChi [?]:
InChI=1/C18H19N5O2S2/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:27nCCCCCNCCONCONCNCSCNCCCCCCSC/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:C18H19N5O2S2
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:12.1747
Area:578.464
Solvation:-2.28691
Coulombic:-60.7658
Bond Count [?]
All:30
Single:22
Double:8
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:401.508
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:2.97
LogP (Chemaxon):6.16

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Descriptor Annotations

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