7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C10H15N4O3+ — CID 76845654

IUPAC7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCC(O)C[N+]1=CN=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C10H15N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-7,15H,4H2,1-3H3/q+1
InChIKeyZEKPMBRUKPUZLX-UHFFFAOYSA-N
MW239.25 g/mol
LogP-1.29
Rot. Bonds2

About 7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 76845654) has the molecular formula C10H15N4O3+ and a molecular weight of 239.25 g/mol. Its IUPAC name is 7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID76845654
Molecular FormulaC10H15N4O3+
Molecular Weight239.25 g/mol
Exact Mass239.11
IUPAC Name7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCC(O)C[N+]1=CN=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C10H15N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-7,15H,4H2,1-3H3/q+1
InChIKeyZEKPMBRUKPUZLX-UHFFFAOYSA-N
XLogP-1.29
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 5-1.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-(2,3-Dihydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 11608561
7-(2-Hydroxyethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 44483264
1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
CID 71304169
Theophyllineacetic acid;Theophylline-7-acetic acid
CID 71304748
2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetaldehyde
CID 72732235
7-(beta-Hydroxyethyl)theophylline
CID 73160569
7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73185868
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
CID 73326983
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73326984
8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73327307
8-(2-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73327309
Methylcoffanolamin; Methylcoffanolamine; Rhinoptil
CID 73414693

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 76845654) is 7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CC(O)C[N+]1=CN=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is ZEKPMBRUKPUZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-7,15H,4H2,1-3H3/q+1.
What are the key properties of 7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 239.25 g/mol, XLogP of -1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 76845654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).