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Chemical ID: 5287984
Chemical ID:
5287984
Name [?]:
7-(2-hydroxyethyl)-3-methyl-8-(1-phenylethylideneaminoamino)purine-2,6-dione
SMILES [?]:
CC(=NNc1nc2c(n1CCO)c(=O)[nH]c(=O)n2C)c3ccccc3
InChi [?]:
InChI=1/C16H18N6O3/c1-10(11-6-4-3-5-7-11)19-20-15-17-13-12(22(15)8-9-23)14(24)18-16(25)21(13)2/h3-7,23H,8-9H2,1-2H3,(H,17,20)(H,18,24,25)
InChi Info:
AuxInfo=1/1/N:1,19,23,22,24,21,25,10,11,2,20,8,7,13,5,16,6,15,3,4,18,9,12,14,17/E:(4,5)(6,7)/rA:25nCCNNCNCCNCCOCONCONCCCCCCC/rB:s1;w2;s3;s4;d5;s6;d7;s5s8;s9;s10;s11;s8;d13;s13;s15;d16;s7s16;s18;s2;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18N6O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.42591 |
Area: | 555.427 |
Solvation: | -4.45976 |
Coulombic: | -79.1842 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 342.353 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.61 |
LogP (Chemaxon): | 1.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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