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Chemical ID: 5253716
Chemical ID:
5253716
Name [?]:
1-(2,3-dihydroxypropyl)-3,7-diethyl-purine-2,6-dione
SMILES [?]:
CCn1cnc2c1c(=O)n(c(=O)n2CC)CC(CO)O
InChi [?]:
InChI=1/C12H18N4O4/c1-3-14-7-13-10-9(14)11(19)16(5-8(18)6-17)12(20)15(10)4-2/h7-8,17-18H,3-6H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,2,14,16,18,4,17,7,6,8,11,5,3,13,10,19,20,9,12/rA:20cCCNCNCCCONCONCCCCCOO/rB:s1;s2;s3;d4;s5;s3d6;s7;d8;s8;s10;d11;s6s11;s13;s14;s10;s16;s17;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H18N4O4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.53145 |
Area: | 455.388 |
Solvation: | -4.85326 |
Coulombic: | -79.6344 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 282.296 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | -1.03 |
LogP (Chemaxon): | 0.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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