Chemical ID: 4604035

Cn1c2c(c(=O)[nH]c1=O)n(c(n2)Br)CCCO
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

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