2-chloro-7-hydroxy-1H-purin-6-one

C5H3ClN4O2 — CID 137226096

IUPAC2-chloro-7-hydroxy-1H-purin-6-one
SMILESO=c1[nH]c(Cl)nc2ncn(O)c12
InChIInChI=1S/C5H3ClN4O2/c6-5-8-3-2(4(11)9-5)10(12)1-7-3/h1,12H,(H,8,9,11)
InChIKeyOFMKMFVKPBGTOF-UHFFFAOYSA-N
MW186.56 g/mol
LogP0.01
Rot. Bonds

About 2-chloro-7-hydroxy-1H-purin-6-one

2-chloro-7-hydroxy-1H-purin-6-one (PubChem CID 137226096) has the molecular formula C5H3ClN4O2 and a molecular weight of 186.56 g/mol. Its IUPAC name is 2-chloro-7-hydroxy-1H-purin-6-one.

Molecular Properties

Compound Name2-chloro-7-hydroxy-1H-purin-6-one
PubChem CID137226096
Molecular FormulaC5H3ClN4O2
Molecular Weight186.56 g/mol
Exact Mass185.99
IUPAC Name2-chloro-7-hydroxy-1H-purin-6-one
SMILESO=c1[nH]c(Cl)nc2ncn(O)c12
InChIInChI=1S/C5H3ClN4O2/c6-5-8-3-2(4(11)9-5)10(12)1-7-3/h1,12H,(H,8,9,11)
InChIKeyOFMKMFVKPBGTOF-UHFFFAOYSA-N
XLogP0.01
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.56
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-amino-7-hydroxy-1H-purin-6-one;hydrobromide
CID 135666783
2-chloro-7-[2-(2,2-dideuteriomorpholin-4-yl)ethyl]-1H-purin-6-one
CID 162705449
2-chloro-1,7-dihydropurin-6-one
CID 160598455
2-chloro-1,7-dihydropurin-6-one
CID 135421792
7-(4-chlorophenyl)-2-methyl-1H-purin-6-one
CID 137254763
2-chloro-1H-[1,2,4]triazolo[5,1-f]purine
CID 135468174
2-amino-7-[(4-fluorophenyl)methyl]-1H-purin-6-one
CID 135405774
2-amino-7-propan-2-yl-1H-purin-6-one
CID 135618536
N-(7-acetyl-6-oxo-1H-purin-2-yl)acetamide
CID 135533212
2-amino-7-(2-methylprop-2-enoyl)-1H-purin-6-one
CID 139915497
[4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenoxy]boronic acid
CID 169006312
4-[[2-(4-methylpyrazol-1-yl)-6-oxo-1H-purin-7-yl]methyl]benzoic acid
CID 161058704

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-hydroxy-1H-purin-6-one?
The IUPAC name of 2-chloro-7-hydroxy-1H-purin-6-one (CID 137226096) is 2-chloro-7-hydroxy-1H-purin-6-one.
What is the SMILES notation for 2-chloro-7-hydroxy-1H-purin-6-one?
The canonical SMILES for 2-chloro-7-hydroxy-1H-purin-6-one is O=c1[nH]c(Cl)nc2ncn(O)c12.
What is the InChIKey of 2-chloro-7-hydroxy-1H-purin-6-one?
The InChIKey is OFMKMFVKPBGTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClN4O2/c6-5-8-3-2(4(11)9-5)10(12)1-7-3/h1,12H,(H,8,9,11).
What are the key properties of 2-chloro-7-hydroxy-1H-purin-6-one?
2-chloro-7-hydroxy-1H-purin-6-one has a molecular weight of 186.56 g/mol, XLogP of 0.01, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-hydroxy-1H-purin-6-one is sourced from PubChem (CID 137226096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).