9-(2-chloroethyl)-1H-purin-6-one

C7H7ClN4O — CID 135408661

IUPAC9-(2-chloroethyl)-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2CCCl
InChIInChI=1S/C7H7ClN4O/c8-1-2-12-4-11-5-6(12)9-3-10-7(5)13/h3-4H,1-2H2,(H,9,10,13)
InChIKeyDVOXTTPHGIBFIK-UHFFFAOYSA-N
MW198.61 g/mol
LogP0.36
Rot. Bonds2

About 9-(2-chloroethyl)-1H-purin-6-one

9-(2-chloroethyl)-1H-purin-6-one (PubChem CID 135408661) has the molecular formula C7H7ClN4O and a molecular weight of 198.61 g/mol. Its IUPAC name is 9-(2-chloroethyl)-1H-purin-6-one.

Molecular Properties

Compound Name9-(2-chloroethyl)-1H-purin-6-one
PubChem CID135408661
Molecular FormulaC7H7ClN4O
Molecular Weight198.61 g/mol
Exact Mass198.03
IUPAC Name9-(2-chloroethyl)-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2CCCl
InChIInChI=1S/C7H7ClN4O/c8-1-2-12-4-11-5-6(12)9-3-10-7(5)13/h3-4H,1-2H2,(H,9,10,13)
InChIKeyDVOXTTPHGIBFIK-UHFFFAOYSA-N
XLogP0.36
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.61
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(6-oxo-1H-purin-9-yl)propanoic acid
CID 135454002
9-ethyl-1H-purin-6-one
CID 135421831
4-(6-oxo-1H-purin-9-yl)butylboronic acid
CID 135499551
9-(4-hydroxybut-2-ynyl)-1H-purin-6-one
CID 136676253
2-[2-(6-oxo-1H-purin-9-yl)ethylsulfanyl]ethylphosphonic acid
CID 155510977
2-[2-(6-oxo-1H-purin-9-yl)ethylsulfonyl]ethylphosphonic acid
CID 155549066
9-[3-(phosphonatomethylsulfonyl)propyl]-1H-purin-6-one
CID 172638065
[4-[2-(6-oxo-1H-purin-9-yl)ethoxy]phenyl]phosphonic acid
CID 135936877
9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one
CID 136805824
2-[2-(6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid
CID 135566948
9-[4-[bis(2-chloroethyl)amino]phenyl]-1H-purin-6-one
CID 135427739
2-[2-(6-oxo-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethoxymethylphosphonic acid
CID 135566949

Frequently Asked Questions

What is the IUPAC name of 9-(2-chloroethyl)-1H-purin-6-one?
The IUPAC name of 9-(2-chloroethyl)-1H-purin-6-one (CID 135408661) is 9-(2-chloroethyl)-1H-purin-6-one.
What is the SMILES notation for 9-(2-chloroethyl)-1H-purin-6-one?
The canonical SMILES for 9-(2-chloroethyl)-1H-purin-6-one is O=c1[nH]cnc2c1ncn2CCCl.
What is the InChIKey of 9-(2-chloroethyl)-1H-purin-6-one?
The InChIKey is DVOXTTPHGIBFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4O/c8-1-2-12-4-11-5-6(12)9-3-10-7(5)13/h3-4H,1-2H2,(H,9,10,13).
What are the key properties of 9-(2-chloroethyl)-1H-purin-6-one?
9-(2-chloroethyl)-1H-purin-6-one has a molecular weight of 198.61 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chloroethyl)-1H-purin-6-one is sourced from PubChem (CID 135408661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).