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Chemical ID: 7454606
Chemical ID:
7454606
Name [?]:
6-hydroxy-7-(2-hydroxyethyl)-8-[1-(4-hydroxyphenyl)ethylideneaminoamino]-3-methyl-purin-2-one
SMILES [?]:
CC(=NNc1nc2c(n1CCO)c(nc(=O)n2C)O)c3ccc(cc3)O
InChi [?]:
InChI=1/C16H18N6O4/c1-9(10-3-5-11(24)6-4-10)19-20-15-17-13-12(22(15)7-8-23)14(25)18-16(26)21(13)2/h3-6,23-24H,7-8H2,1-2H3,(H,17,20)(H,18,25,26)
InChi Info:
AuxInfo=1/1/N:1,18,21,25,22,24,10,11,2,20,23,8,7,13,5,15,6,14,3,4,17,9,12,26,19,16/E:(3,4)(5,6)/rA:26nCCNNCNCCNCCOCNCONCOCCCCCCO/rB:s1;w2;s3;s4;d5;s6;d7;s5s8;s9;s10;s11;s8;d13;s14;d15;s7s15;s17;s13;s2;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18N6O4 |
All Atoms: | 44 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.11953 |
Area: | 573.701 |
Solvation: | -5.223 |
Coulombic: | -97.1126 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 358.352 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 6 |
XLogP: | 1.19 |
LogP (Chemaxon): | 2.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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