8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione

C17H21N5O3 — CID 2962706

IUPAC8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCO)n2CCc2ccccc2)n(C)c1=O
InChIInChI=1S/C17H21N5O3/c1-20-14-13(15(24)21(2)17(20)25)22(16(19-14)18-9-11-23)10-8-12-6-4-3-5-7-12/h3-7,23H,8-11H2,1-2H3,(H,18,19)
InChIKeyHXCRYXUYHRRWBO-UHFFFAOYSA-N
MW343.39 g/mol
LogP0.08
Rot. Bonds6

About 8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione

8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione (PubChem CID 2962706) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
PubChem CID2962706
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCO)n2CCc2ccccc2)n(C)c1=O
InChIInChI=1S/C17H21N5O3/c1-20-14-13(15(24)21(2)17(20)25)22(16(19-14)18-9-11-23)10-8-12-6-4-3-5-7-12/h3-7,23H,8-11H2,1-2H3,(H,18,19)
InChIKeyHXCRYXUYHRRWBO-UHFFFAOYSA-N
XLogP0.08
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Bamifylline
CID 16229
Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
8-Phenyltheophylline
CID 1922
HC-030031
CID 1150897
1,3-Diethyl-8-phenylxanthine
CID 1328
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 73001
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
3,7-Dihydro-7-(2-(((1S,2R)-2-hydroxy-1-methyl-2-phenylethyl)amino)ethyl)-1,3-dimethyl-1H-purine-2,6-dione
CID 5489638
(E)-8-(3-(Trifluoromethyl)styryl)-1,3-diethyl-7-methylxanthine (6f)
CID 6448933

Frequently Asked Questions

What is the IUPAC name of 8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione (CID 2962706) is 8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione is Cn1c(=O)c2c(nc(NCCO)n2CCc2ccccc2)n(C)c1=O.
What is the InChIKey of 8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The InChIKey is HXCRYXUYHRRWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-20-14-13(15(24)21(2)17(20)25)22(16(19-14)18-9-11-23)10-8-12-6-4-3-5-7-12/h3-7,23H,8-11H2,1-2H3,(H,18,19).
What are the key properties of 8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione has a molecular weight of 343.39 g/mol, XLogP of 0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 2962706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).