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Chemical ID: 5817036
Chemical ID:
5817036
Name [?]:
8-cyclopentylamino-1,3-dimethyl-9H-purine-2,6-dione
SMILES [?]:
Cn1c2c(c(=O)n(c1=O)C)nc([nH]2)NC3CCCC3
InChi [?]:
InChI=1/C12H17N5O2/c1-16-9-8(10(18)17(2)12(16)19)14-11(15-9)13-7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H2,13,14,15)
InChi Info:
AuxInfo=1/1/N:1,10,17,18,16,19,15,4,3,5,12,8,14,11,13,2,7,6,9/E:(3,4)(5,6)/rA:19nCNCCCONCOCNCNNCCCCC/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s7;s4;d11;s3s12;s12;s14;s15;s16;s17;s15s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H17N5O2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.8233 |
Area: | 442.24 |
Solvation: | -2.2327 |
Coulombic: | -64.5108 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 263.296 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 0.92 |
LogP (Chemaxon): | 1.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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