Chemical ID: 5634416

COCCn1cnc2c1c(=O)n(c(=O)n2Cc3ccccc3)CC(=O)OC
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

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Descriptor Annotations

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