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Chemical ID: 5817035
Chemical ID:
5817035
Name [?]:
8-(3-ethoxypropylamino)-1,3-dimethyl-9H-purine-2,6-dione
SMILES [?]:
CCOCCCNc1[nH]c2c(n1)c(=O)n(c(=O)n2C)C
InChi [?]:
InChI=1/C12H19N5O3/c1-4-20-7-5-6-13-11-14-8-9(15-11)16(2)12(19)17(3)10(8)18/h4-7H2,1-3H3,(H2,13,14,15)
InChi Info:
AuxInfo=1/1/N:1,19,20,2,5,6,4,11,10,13,8,16,7,12,9,18,15,14,17,3/rA:20nCCOCCCNCNCCNCONCONCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;d10;d8s11;s11;d13;s13;s15;d16;s10s16;s18;s15;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H19N5O3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.36311 |
Area: | 495.983 |
Solvation: | -4.03647 |
Coulombic: | -71.3884 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 281.311 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.25 |
LogP (Chemaxon): | 0.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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