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Chemical ID: 4983251
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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