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

C10H14N4O3 — CID 4977

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 4740
Paraxanthine
CID 4687
Propentofylline
CID 4938
Enprofylline
CID 1676
Doxofylline
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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).