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Chemical ID: 4767977
Chemical ID:
4767977
Name [?]:
7-[4-(1,3-dimethyl-2,6-dioxo-purin-7-yl)butyl]-1,3-dimethyl-purine-2,6-dione
SMILES [?]:
Cn1c2c(c(=O)n(c1=O)C)n(cn2)CCCCn3cnc4c3c(=O)n(c(=O)n4C)C
InChi [?]:
InChI=1/C18H22N8O4/c1-21-13-11(15(27)23(3)17(21)29)25(9-19-13)7-5-6-8-26-10-20-14-12(26)16(28)24(4)18(30)22(14)2/h9-10H,5-8H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,29,10,30,15,16,14,17,12,19,4,22,3,21,5,23,8,26,13,20,2,28,7,25,11,18,6,24,9,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/rA:30nCNCCCONCOCNCNCCCCNCNCCCONCONCC/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s7;s4;s11;s3d12;s11;s14;s15;s16;s17;s18;d19;s20;s18d21;s22;d23;s23;s25;d26;s21s26;s28;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22N8O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4662 |
Area: | 612.476 |
Solvation: | -3.84566 |
Coulombic: | -94.3271 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 414.419 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | -0.48 |
LogP (Chemaxon): | 1.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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