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

C10H14N4O3 — CID 4977

💊View drug profile → proxyphylline
IUPAC7-(2-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
SMILESCC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3
InChIKeyKYHQZNGJUGFTGR-UHFFFAOYSA-N
MW238.25 g/mol
LogP-1.19
Rot. Bonds2

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

7-(2-hydroxypropyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 4977) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 7-(2-hydroxypropyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
PubChem CID4977
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name7-(2-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
SMILESCC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3
InChIKeyKYHQZNGJUGFTGR-UHFFFAOYSA-N
XLogP-1.19
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 5-1.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 2519
Theobromine
CID 5429
Diprophylline
CID 3182
7-Methylxanthine
CID 68374
Pentoxifylline
CID 4740
Paraxanthine
CID 4687
Propentofylline
CID 4938
Enprofylline
CID 1676
Doxofylline
CID 50942
Pentifylline
CID 70569
Etofylline
CID 1892
Denbufylline
CID 2984

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxypropyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-(2-hydroxypropyl)-1,3-dimethylpurine-2,6-dione (CID 4977) is 7-(2-hydroxypropyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-(2-hydroxypropyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-(2-hydroxypropyl)-1,3-dimethylpurine-2,6-dione is CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-(2-hydroxypropyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is KYHQZNGJUGFTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3.
What are the key properties of 7-(2-hydroxypropyl)-1,3-dimethylpurine-2,6-dione?
7-(2-hydroxypropyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 238.25 g/mol, XLogP of -1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxypropyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 4977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).