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Chemical ID: 5050705
Chemical ID:
5050705
Name [?]:
7-(2-dimethylaminoethyl)-3-propyl-purine-2,6-dione
SMILES [?]:
CCCn1c2c(c(=O)[nH]c1=O)n(cn2)CCN(C)C
InChi [?]:
InChI=1/C12H19N5O2/c1-4-5-17-10-9(11(18)14-12(17)19)16(8-13-10)7-6-15(2)3/h8H,4-7H2,1-3H3,(H,14,18,19)
InChi Info:
AuxInfo=1/1/N:1,18,19,2,3,16,15,13,6,5,7,10,14,9,17,12,4,8,11/E:(2,3)/rA:19nCCCNCCCONCONCNCCNCC/rB:s1;s2;s3;s4;d5;s6;d7;s7;s4s9;d10;s6;s12;s5d13;s12;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H19N5O2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.83807 |
Area: | 455.887 |
Solvation: | -2.5591 |
Coulombic: | -56.1443 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 265.312 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 0.0 |
LogP (Chemaxon): | -1.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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