Chemical ID: 5287984

CC(=NNc1nc2c(n1CCO)c(=O)[nH]c(=O)n2C)c3ccccc3
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

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Descriptor Annotations

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