Chemical ID: 6745151

CCSc1[nH+]c2c(n1Cc3ccccc3)c(=O)n(c(=O)n2C)Cc4ccccc4
Chemical ID:
6745151
Name [?]:
1,7-dibenzyl-8-ethylsulfanyl-3-methyl-9H-purine-2,6-dione
SMILES [?]:
CCSc1[nH+]c2c(n1Cc3ccccc3)c(=O)n(c(=O)n2C)Cc4ccccc4
InChi [?]:
InChI=1/C22H22N4O2S/c1-3-29-21-23-19-18(25(21)14-16-10-6-4-7-11-16)20(27)26(22(28)24(19)2)15-17-12-8-5-9-13-17/h4-13H,3,14-15H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,22,2,13,27,12,14,26,28,11,15,25,29,9,23,10,24,7,6,16,4,19,5,21,8,18,17,20,3/E:(6,7)(8,9)(10,11)(12,13)/rA:29nCCSCN+CCNCCCCCCCCONCONCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;s4s7;s8;s9;s10;d11;s12;d13;d10s14;s7;d16;s16;s18;d19;s6s19;s21;s18;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H23N4O2S+
All Atoms:52
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:-18.5597
Area:602.403
Solvation:-33.6197
Coulombic:-37.7541
Bond Count [?]
All:32
Single:22
Double:10
Rotors:6
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:407.51
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:4.51
LogP (Chemaxon):5.76

Name Annotations

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Descriptor Annotations

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