Chemical ID: 7456435

Cn1c2c(c(=O)n(c1=O)C)[nH]c([nH+]2)c3ccc(c(c3)OC)[O-]
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

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Descriptor Annotations

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