Standard Compound Records

Database Entry: cq_10838

2D-Structure

3D-Structure

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Basic Information

Name:6-Chloropurine riboside
Synonyms:6-Chloro-6-deaminoadenosine;6-Chloro- 9-b-D-ribofuranosyl-9H-purine;6-Chloro- 9-b-D-ribofuranosylpurine;6-Chloronebularine;6-Chloropurine 9-b-D-ribofuranoside;6-Chloropurine riboside;6-Chloropurine- D-riboside;6-Chloropurinosine;9-(b- D-Ribofuranosyl)-6-chloropurine;2-(6-chloropurin-9-yl)-5-(hydroxymethyl) oxolane-3,4-diol;2004-06-0;6-chloropurine riboside;AIDS-022620;AIDS022620;(2R,3R,4S,5S)-2-(6-chloropurin-9-yl)-5-methylol-tetrahydrofuran-3,4-diol;(2R,3R,4S,5S)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5S)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol;HMDB00914;;6-Chloro-9-b-D-ribofuranosyl-9H-purine;6-Chloro-9-b-D-ribofuranosylpurine;6-Chloropurine-D-riboside;9-(b-D-Ribofuranosyl)-6-chloropurine;2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Molecular Weight:286.67174
Formula:C10H11ClN4O4
CAS:5399-87-1;2004-06-0
Isomeric SMILES:C1=NC2=C(C(=N1)Cl)N=CN2[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O
Canonical SMILES:C1=NC2=C(C(=N1)Cl)N=CN2C3C(C(C(O3)CO)O)O
InChI:InChI=1/C10H11ClN4O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2/t4-,6-,7-,10-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:10.6 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.25 [Predicted by ALOGPS]; -0.8 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:610567
PubChem CID:93003
ChemIDplus:
CHEBI:
HMDB:|HMDB00914|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1Cl1211231111N_AN_AN_AN_A
2O131226,11616N_AN_AN_AN_A
3O141328,21818N_AN_AN_AN_A
4O151430,31717N_AN_AN_AN_A
5O161527,291919N_AN_AN_AN_A
6N201927,24,221515N_AN_AN_AN_A
7N191825,221414N_AN_AN_AN_A
8N171623,211212N_AN_AN_AN_A
9N181724,211313N_AN_AN_AN_A
10C2262513,29,6,71161.6N_AN_AN_A
11C3272616,20,28,8101090.8N_AN_AN_A
12C3292816,26,30,104484.0N_AN_AN_A
13C3282714,27,30,97773.7N_AN_AN_A
14C3302915,29,28,116675.4N_AN_AN_A
15C4232212,17,2588151.5N_AN_AN_A
16C4242320,18,2599150.0N_AN_AN_A
17C4252419,23,2455131.5N_AN_AN_A
18C3222120,19,533140.5N_AN_AN_A
19C3212017,18,422152.5N_AN_AN_A
20H1113N_AN_A4.78N_AN_AN_A
21H2214N_AN_A4.81N_AN_AN_A
22H3315N_AN_A4.81N_AN_AN_A
23H6626N_AN_A3.535N_AN_AN_A
24H7626N_AN_A3.785N_AN_AN_A
25H8727N_AN_A6.03N_AN_AN_A
26H10929N_AN_A3.91N_AN_AN_A
27H9828N_AN_A3.66N_AN_AN_A
28H111030N_AN_A3.65N_AN_AN_A
29H5522N_AN_A8.68N_AN_AN_A
30H4421N_AN_A9.19N_AN_AN_A

Mass Spectra related

C12N14 Mass data:286.046882572
C13N14 Mass data:296.08043095
C12N15 Mass data:290.035022145
C13N15 Mass data:300.068570523

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 7 B3
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: