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Chemical ID: 4604035
Chemical ID:
4604035
Name [?]:
8-bromo-7-(3-hydroxypropyl)-3-methyl-purine-2,6-dione
SMILES [?]:
Cn1c2c(c(=O)[nH]c1=O)n(c(n2)Br)CCCO
InChi [?]:
InChI=1/C9H11BrN4O3/c1-13-6-5(7(16)12-9(13)17)14(3-2-4-15)8(10)11-6/h15H,2-4H2,1H3,(H,12,16,17)
InChi Info:
AuxInfo=1/1/N:1,15,14,16,4,3,5,11,8,13,12,7,2,10,17,6,9/rA:17nCNCCCONCONCNBrCCCO/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s4;s10;s3d11;s11;s10;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H11BrN4O3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.3072 |
Area: | 417.531 |
Solvation: | -3.13107 |
Coulombic: | -68.262 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 303.113 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | -0.18 |
LogP (Chemaxon): | 1.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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