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Chemical ID: 4624908
Chemical ID:
4624908
Name [?]:
3-methyl-7-pentyl-8-(1-piperidyl)purine-2,6-dione
SMILES [?]:
CCCCCn1c2c(=O)[nH]c(=O)n(c2nc1N3CCCCC3)C
InChi [?]:
InChI=1/C16H25N5O2/c1-3-4-6-11-21-12-13(19(2)16(23)18-14(12)22)17-15(21)20-9-7-5-8-10-20/h3-11H2,1-2H3,(H,18,22,23)
InChi Info:
AuxInfo=1/1/N:1,23,2,3,20,4,19,21,18,22,5,7,14,8,16,11,15,10,13,17,6,9,12/E:(7,8)(9,10)/rA:23nCCCCCNCCONCONCNCNCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;d11;s11;d7s13;s14;s6d15;s16;s17;s18;s19;s20;s17s21;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H25N5O2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0088 |
Area: | 524.711 |
Solvation: | -2.10896 |
Coulombic: | -60.1093 |
Bond Count [?]
All: | 25 |
Single: | 21 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 319.402 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.85 |
LogP (Chemaxon): | 3.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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