Chemical ID: 4910479

CC1(OCC(C(O1)C(c2[nH]c(c(n2)C#N)OC)O)O)C
Chemical ID:
4910479
Name [?]:
2-[hydroxy-(5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl)-methyl]-5-methoxy-1H-imidazole-4-carbonitrile
SMILES [?]:
CC1(OCC(C(O1)C(c2[nH]c(c(n2)C#N)OC)O)O)C
InChi [?]:
InChI=1/C12H17N3O5/c1-12(2)19-5-7(16)9(20-12)8(17)10-14-6(4-13)11(15-10)18-3/h7-9,16-17H,5H2,1-3H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,20,17,14,4,12,5,8,6,9,11,2,15,13,10,19,18,16,3,7/E:(1,2)/rA:20cCCOCCCOCCNCCNCNOCOOC/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s9;s10;d11;d9s12;s12;t14;s11;s16;s8;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H17N3O5
All Atoms:20
Heavy Atoms:20
Chiral Atoms:3
ZAP Information [?]
Total:3.15131
Area:458.718
Solvation:-8.31664
Coulombic:-75.8601
Bond Count [?]
All:21
Single:18
Double:2
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:283.281
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:-0.06
LogP (Chemaxon):-0.23

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