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Chemical ID: 5634416
Chemical ID:
5634416
Name [?]:
methyl 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxo-purin-1-yl]acetate
SMILES [?]:
COCCn1cnc2c1c(=O)n(c(=O)n2Cc3ccccc3)CC(=O)OC
InChi [?]:
InChI=1/C18H20N4O5/c1-26-9-8-20-12-19-16-15(20)17(24)22(11-14(23)27-2)18(25)21(16)10-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,20,19,21,18,22,4,3,16,23,6,17,24,9,8,10,13,7,5,15,12,25,11,14,2,26/E:(4,5)(6,7)/rA:27nCOCCNCNCCCONCONCCCCCCCCCOOC/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s9;d10;s10;s12;d13;s8s13;s15;s16;s17;d18;s19;d20;d17s21;s12;s23;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20N4O5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.35092 |
Area: | 573.105 |
Solvation: | -4.97669 |
Coulombic: | -74.695 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 372.375 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 0.73 |
LogP (Chemaxon): | 1.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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