Chemical ID: 4983251

CCCCOC(=O)Cn1cnc2c1c(=O)[nH]c(=O)n2C
Chemical ID:
4983251
Name [?]:
butyl 2-(3-methyl-2,6-dioxo-purin-7-yl)acetate
SMILES [?]:
CCCCOC(=O)Cn1cnc2c1c(=O)[nH]c(=O)n2C
InChi [?]:
InChI=1/C12H16N4O4/c1-3-4-5-20-8(17)6-16-7-13-10-9(16)11(18)14-12(19)15(10)2/h7H,3-6H2,1-2H3,(H,14,18,19)
InChi Info:
AuxInfo=1/1/N:1,20,2,3,4,8,10,6,13,12,14,17,11,16,19,9,7,15,18,5/rA:20nCCCCOCOCNCNCCCONCONC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;s9d12;s13;d14;s14;s16;d17;s12s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H16N4O4
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:8.41582
Area:473.817
Solvation:-3.42962
Coulombic:-69.4818
Bond Count [?]
All:21
Single:16
Double:5
Rotors:6
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:280.28
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:0.42
LogP (Chemaxon):0.95

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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