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Chemical ID: 5471677
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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