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Chemical ID: 4953459
Chemical ID:
4953459
Name [?]:
1,3,7-trimethyl-8-sec-butoxy-purine-2,6-dione
SMILES [?]:
CCC(C)Oc1nc2c(n1C)c(=O)n(c(=O)n2C)C
InChi [?]:
InChI=1/C12H18N4O3/c1-6-7(2)19-11-13-9-8(14(11)3)10(17)16(5)12(18)15(9)4/h7H,6H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,4,11,18,19,2,3,9,8,12,6,15,7,10,17,14,13,16,5/rA:19cCCCCOCNCCNCCONCONCC/rB:s1;s2;s3;s3;s5;d6;s7;d8;s6s9;s10;s9;d12;s12;s14;d15;s8s15;s17;s14;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H18N4O3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.84361 |
Area: | 442.999 |
Solvation: | -2.23138 |
Coulombic: | -58.3124 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 266.296 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.15 |
LogP (Chemaxon): | 2.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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