Chemical ID: 4871711

Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)c3ccc(c(c3)OC)O
Chemical ID:
4871711
Name [?]:
8-(4-hydroxy-3-methoxy-phenyl)-1,3-dimethyl-7H-purine-2,6-dione
SMILES [?]:
Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)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:22nCNCCCONCOCNCNCCCCCCOCO/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:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:7.43012
Area:481.123
Solvation:-4.59796
Coulombic:-75.5799
Bond Count [?]
All:24
Single:17
Double:7
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:302.286
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:0.66
LogP (Chemaxon):1.92

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