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

C9H12N4O3 — CID 1892

IUPAC7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCO)n(C)c1=O
InChIInChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3
InChIKeyNWPRCRWQMGIBOT-UHFFFAOYSA-N
MW224.22 g/mol
LogP-1.57
Rot. Bonds2

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

7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 1892) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
PubChem CID1892
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCO)n(C)c1=O
InChIInChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3
InChIKeyNWPRCRWQMGIBOT-UHFFFAOYSA-N
XLogP-1.57
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-1.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Proxyphylline
CID 4977
Paraxanthine
CID 4687
Propentofylline
CID 4938
Enprofylline
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Doxofylline
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Pentifylline
CID 70569
Denbufylline
CID 2984

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione (CID 1892) is 7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CCO)n(C)c1=O.
What is the InChIKey of 7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is NWPRCRWQMGIBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3.
What are the key properties of 7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione?
7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 224.22 g/mol, XLogP of -1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 1892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).