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Chemical ID: 7125560
Chemical ID:
7125560
Name [?]:
7-benzyl-1,3-dimethyl-8-(2,3,5,6-tetrahydropyrazin-1-yl)purine-2,6-dione
SMILES [?]:
Cn1c2c(c(=O)n(c1=O)C)n(c(n2)N3CC[NH2+]CC3)Cc4ccccc4
InChi [?]:
InChI=1/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,10,24,23,25,22,26,16,18,15,19,20,21,4,3,5,12,8,17,13,2,7,14,11,6,9/E:(4,5)(6,7)(8,9)(10,11)/rA:26nCNCCCONCOCNCNNCCN+CCCCCCCCC/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s7;s4;s11;s3d12;s12;s14;s15;s16;s17;s14s18;s11;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H23N6O2+ |
All Atoms: | 49 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -24.4517 |
Area: | 528.865 |
Solvation: | -37.6733 |
Coulombic: | -19.7718 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 355.414 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.32 |
LogP (Chemaxon): | 2.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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