Chemical ID: 5471677

COCCn1cnc2c1c(=O)n(c(=O)n2Cc3ccccc3)CC(=O)OCC#N
Chemical ID:
5471677
Name [?]:
cyanomethyl 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxo-purin-1-yl]acetate
SMILES [?]:
COCCn1cnc2c1c(=O)n(c(=O)n2Cc3ccccc3)CC(=O)OCC#N
InChi [?]:
InChI=1/C19H19N5O5/c1-28-10-8-22-13-21-17-16(22)18(26)24(12-15(25)29-9-7-20)19(27)23(17)11-14-5-3-2-4-6-14/h2-6,13H,8-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,19,21,18,22,28,4,27,3,16,23,6,17,24,9,8,10,13,29,7,5,15,12,25,11,14,2,26/E:(3,4)(5,6)/rA:29nCOCCNCNCCCONCONCCCCCCCCCOOCCN/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;s27;t28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H19N5O5
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:10.0121
Area:621.044
Solvation:-5.514
Coulombic:-77.4818
Bond Count [?]
All:31
Single:22
Double:8
Rotors:9
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:397.385
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:0.22
LogP (Chemaxon):1.48

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Descriptor Annotations

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