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Chemical ID: 6046397
Chemical ID:
6046397
Name [?]:
1,3-dipropyl-7H-purine-2,6-dione
SMILES [?]:
CCCn1c2c(c(=O)n(c1=O)CCC)[nH]cn2
InChi [?]:
InChI=1/C11H16N4O2/c1-3-5-14-9-8(12-7-13-9)10(16)15(6-4-2)11(14)17/h7H,3-6H2,1-2H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,14,2,13,3,12,16,6,5,7,10,15,17,4,9,8,11/rA:17nCCCNCCCONCOCCCNCN/rB:s1;s2;s3;s4;d5;s6;d7;s7;s4s9;d10;s9;s12;s13;s6;s15;s5d16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H16N4O2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.49555 |
Area: | 413.399 |
Solvation: | -1.83941 |
Coulombic: | -52.9203 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 236.27 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.76 |
LogP (Chemaxon): | 1.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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