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Chemical ID: 7456435
Chemical ID:
7456435
Name [?]:
4-(1,3-dimethyl-2,6-dioxo-7,9-dihydropurin-8-yl)-2-methoxy-phenolate
SMILES [?]:
Cn1c2c(c(=O)n(c1=O)C)[nH]c([nH+]2)c3ccc(c(c3)OC)[O-]
InChi [?]:
InChI=1/C14H14N4O4/c1-17-12-10(13(20)18(2)14(17)21)15-11(16-12)7-4-5-8(19)9(6-7)22-3/h4-6,19H,1-3H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,10,21,15,16,19,14,17,18,4,12,3,5,8,11,13,2,7,22,6,9,20/rA:22nCNCCCONCOCNCN+CCCCCCOCO-/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s7;s4;s11;s3d12;s12;s14;d15;s16;d17;d14s18;s18;s20;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H14N4O4 |
All Atoms: | 36 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -44.6548 |
Area: | 480.957 |
Solvation: | -56.6787 |
Coulombic: | -48.5959 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 302.286 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.14 |
LogP (Chemaxon): | 1.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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