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Chemical ID: 7439610
Chemical ID:
7439610
Name [?]:
3-(1,3-dimethyl-2,6-dioxo-7,9-dihydropurin-8-yl)phenolate
SMILES [?]:
Cn1c2c(c(=O)n(c1=O)C)[nH]c([nH+]2)c3cccc(c3)[O-]
InChi [?]:
InChI=1/C13H12N4O3/c1-16-11-9(12(19)17(2)13(16)20)14-10(15-11)7-4-3-5-8(18)6-7/h3-6,18H,1-2H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,10,16,15,17,19,14,18,4,12,3,5,8,11,13,2,7,20,6,9/rA:20nCNCCCONCOCNCN+CCCCCCO-/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s7;s4;s11;s3d12;s12;s14;d15;s16;d17;d14s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12N4O3 |
All Atoms: | 32 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -38.2615 |
Area: | 446.197 |
Solvation: | -49.4165 |
Coulombic: | -49.409 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 272.26 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.22 |
LogP (Chemaxon): | 2.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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