Chemical ID: 4607954

CC(=NNc1nc2c(n1CCOC)c(=O)[nH]c(=O)n2C)c3ccccc3
Chemical ID:
4607954
Name [?]:
7-(2-methoxyethyl)-3-methyl-8-(1-phenylethylideneaminoamino)purine-2,6-dione
SMILES [?]:
CC(=NNc1nc2c(n1CCOC)c(=O)[nH]c(=O)n2C)c3ccccc3
InChi [?]:
InChI=1/C17H20N6O3/c1-11(12-7-5-4-6-8-12)20-21-16-18-14-13(23(16)9-10-26-3)15(24)19-17(25)22(14)2/h4-8H,9-10H2,1-3H3,(H,18,21)(H,19,24,25)
InChi Info:
AuxInfo=1/1/N:1,20,13,24,23,25,22,26,10,11,2,21,8,7,14,5,17,6,16,3,4,19,9,15,18,12/E:(5,6)(7,8)/rA:26nCCNNCNCCNCCOCCONCONCCCCCCC/rB:s1;w2;s3;s4;d5;s6;d7;s5s8;s9;s10;s11;s12;s8;d14;s14;s16;d17;s7s17;s19;s2;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H20N6O3
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:9.82473
Area:581.825
Solvation:-4.7209
Coulombic:-70.5434
Bond Count [?]
All:28
Single:20
Double:8
Rotors:6
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:356.379
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.13
LogP (Chemaxon):1.98

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Descriptor Annotations

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