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Chemical ID: 4624989
Chemical ID:
4624989
Name [?]:
7-isopropyl-1,3-dimethyl-8-pyrrolidin-1-yl-purine-2,6-dione
SMILES [?]:
CC(C)n1c2c(nc1N3CCCC3)n(c(=O)n(c2=O)C)C
InChi [?]:
InChI=1/C14H21N5O2/c1-9(2)19-10-11(15-13(19)18-7-5-6-8-18)16(3)14(21)17(4)12(10)20/h9H,5-8H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,21,20,11,12,10,13,2,5,6,18,8,15,7,14,17,9,4,19,16/E:(1,2)(5,6)(7,8)/rA:21nCCCNCCNCNCCCCNCONCOCC/rB:s1;s2;s2;s4;d5;s6;s4d7;s8;s9;s10;s11;s9s12;s6;s14;d15;s15;s5s17;d18;s17;s14;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H21N5O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.33028 |
Area: | 451.925 |
Solvation: | -1.96783 |
Coulombic: | -55.6575 |
Bond Count [?]
All: | 23 |
Single: | 19 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 291.349 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.6 |
LogP (Chemaxon): | 2.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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