Standard Compound Records

Database Entry: cq_17447

2D-Structure

3D-Structure

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Basic Information

Name:6-Chloroguanine
Synonyms:6-Chloroguanine;2-Amino-6-Chloropurine/6-Chloroguanine;2-Amino-6-chloropurine;2-Amino-6-chlorpurine;6-CHLORO-1H-PURIN-2-AMINE;6-Chloro-2-aminopurine;6-Chloro-7H-purin-2-ylamine;6-Chloro-9H-purin-2-ylamine;6-chloro-7H-purin-2-amine
Molecular Weight:169.57176
Formula:C5H4ClN5
CAS:10310-21-1
Isomeric SMILES:[H]N([H])C1=NC2=C(N([H])C([H])=N2)C(Cl)=N1
Canonical SMILES:
InChI:InChI=1/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)
Experimental Water Solubility:
Predicted Water Solubility:4.25 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.86 [Predicted by ALOGPS]; 0.374 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:5360349
ChemIDplus:
CHEBI:
HMDB:|HMDB03163|
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
1Cl541266N_AN_AN_AN_A
2N9813,1,277N_AN_AN_AN_A
3N10915,11,388N_AN_AN_AN_A
4N6513,121010N_AN_AN_AN_A
5N8713,141111N_AN_AN_AN_A
6N7614,1199N_AN_AN_AN_A
7C413129,6,855164.0N_AN_AN_A
8C412115,6,1533161.0N_AN_AN_A
9C414138,7,1544152.0N_AN_AN_A
10C4151410,12,1422122.5N_AN_AN_A
11C3111010,7,411135.5N_AN_AN_A
12H119N_AN_A6.59N_AN_AN_A
13H219N_AN_A6.59N_AN_AN_A
14H3210N_AN_A13.4N_AN_AN_A
15H4311N_AN_A7.7N_AN_AN_A

Mass Spectra related

C12N14 Mass data:169.015522864
C13N14 Mass data:174.032297053
C12N15 Mass data:174.00069733
C13N15 Mass data:179.017471519

Miscellanea

Order_Status:DONE
Organism:hsa
Location:
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: