8-chloro-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione

C9H11ClN4O3 — CID 3048476

IUPAC8-chloro-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione
SMILESCn1c(Cl)nc2c1c(=O)n(CCO)c(=O)n2C
InChIInChI=1S/C9H11ClN4O3/c1-12-5-6(11-8(12)10)13(2)9(17)14(3-4-15)7(5)16/h15H,3-4H2,1-2H3
InChIKeyLEBJETSSWRZCRZ-UHFFFAOYSA-N
MW258.66 g/mol
LogP-0.92
Rot. Bonds2

About 8-chloro-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione

8-chloro-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione (PubChem CID 3048476) has the molecular formula C9H11ClN4O3 and a molecular weight of 258.66 g/mol. Its IUPAC name is 8-chloro-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione
PubChem CID3048476
Molecular FormulaC9H11ClN4O3
Molecular Weight258.66 g/mol
Exact Mass258.05
IUPAC Name8-chloro-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione
SMILESCn1c(Cl)nc2c1c(=O)n(CCO)c(=O)n2C
InChIInChI=1S/C9H11ClN4O3/c1-12-5-6(11-8(12)10)13(2)9(17)14(3-4-15)7(5)16/h15H,3-4H2,1-2H3
InChIKeyLEBJETSSWRZCRZ-UHFFFAOYSA-N
XLogP-0.92
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-chloro-1-(cyclopropylmethyl)-3,7-dimethylpurine-2,6-dione
CID 153298083
1-(bromomethyl)-8-chloro-7-ethyl-3-methylpurine-2,6-dione
CID 67170826
8-chloro-1,3,7-trimethylpurine-2,6-dione;8-hydrazinyl-1,3,7-trimethylpurine-2,6-dione
CID 135379902
8-chloro-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-ynylpurine-2,6-dione
CID 57498873
7-but-2-ynyl-8-chloro-1,3-dimethylpurine-2,6-dione
CID 22029437
2-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16614365
8-(chloromethyl)-1-ethyl-3,7-dimethylpurine-2,6-dione
CID 71396865
6-(2-hydroxyethyl)-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 4912465
8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 3239845
2-[(2-chlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16805007
8-(2-hydroxyethylamino)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione
CID 91901110
6-(2-hydroxyethyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 709796

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-chloro-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione (CID 3048476) is 8-chloro-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-chloro-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-chloro-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione is Cn1c(Cl)nc2c1c(=O)n(CCO)c(=O)n2C.
What is the InChIKey of 8-chloro-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione?
The InChIKey is LEBJETSSWRZCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O3/c1-12-5-6(11-8(12)10)13(2)9(17)14(3-4-15)7(5)16/h15H,3-4H2,1-2H3.
What are the key properties of 8-chloro-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione?
8-chloro-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione has a molecular weight of 258.66 g/mol, XLogP of -0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 3048476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).