3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxy-N-(2-hydroxyethyl)-N-methylpropan-1-amine oxide

C13H21N5O5 — CID 129318759

IUPAC3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxy-N-(2-hydroxyethyl)-N-methylpropan-1-amine oxide
SMILESCn1c(=O)c2c(ncn2CC(O)C[N+](C)([O-])CCO)n(C)c1=O
InChIInChI=1S/C13H21N5O5/c1-15-11-10(12(21)16(2)13(15)22)17(8-14-11)6-9(20)7-18(3,23)4-5-19/h8-9,19-20H,4-7H2,1-3H3
InChIKeyROXBXSVRDIMGEC-UHFFFAOYSA-N
MW327.34 g/mol
LogP-2.27
Rot. Bonds6

About 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxy-N-(2-hydroxyethyl)-N-methylpropan-1-amine oxide

3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxy-N-(2-hydroxyethyl)-N-methylpropan-1-amine oxide (PubChem CID 129318759) has the molecular formula C13H21N5O5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxy-N-(2-hydroxyethyl)-N-methylpropan-1-amine oxide.

Molecular Properties

Compound Name3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxy-N-(2-hydroxyethyl)-N-methylpropan-1-amine oxide
PubChem CID129318759
Molecular FormulaC13H21N5O5
Molecular Weight327.34 g/mol
Exact Mass327.15
IUPAC Name3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxy-N-(2-hydroxyethyl)-N-methylpropan-1-amine oxide
SMILESCn1c(=O)c2c(ncn2CC(O)C[N+](C)([O-])CCO)n(C)c1=O
InChIInChI=1S/C13H21N5O5/c1-15-11-10(12(21)16(2)13(15)22)17(8-14-11)6-9(20)7-18(3,23)4-5-19/h8-9,19-20H,4-7H2,1-3H3
InChIKeyROXBXSVRDIMGEC-UHFFFAOYSA-N
XLogP-2.27
TPSA125.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 5-2.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropyl]-trimethylazanium
CID 110175968
7-[(2S)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-1,3-dimethylpurine-2,6-dione
CID 6933232
1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl-trimethylazanium iodide
CID 110175939
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide
CID 602117
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
CID 54398406
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6924084
CID 101071306
CID 101071306
7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde
CID 175666286
7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 140979198
[(2R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-bis(prop-2-enyl)azanium
CID 6933242

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxy-N-(2-hydroxyethyl)-N-methylpropan-1-amine oxide?
The IUPAC name of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxy-N-(2-hydroxyethyl)-N-methylpropan-1-amine oxide (CID 129318759) is 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxy-N-(2-hydroxyethyl)-N-methylpropan-1-amine oxide.
What is the SMILES notation for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxy-N-(2-hydroxyethyl)-N-methylpropan-1-amine oxide?
The canonical SMILES for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxy-N-(2-hydroxyethyl)-N-methylpropan-1-amine oxide is Cn1c(=O)c2c(ncn2CC(O)C[N+](C)([O-])CCO)n(C)c1=O.
What is the InChIKey of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxy-N-(2-hydroxyethyl)-N-methylpropan-1-amine oxide?
The InChIKey is ROXBXSVRDIMGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O5/c1-15-11-10(12(21)16(2)13(15)22)17(8-14-11)6-9(20)7-18(3,23)4-5-19/h8-9,19-20H,4-7H2,1-3H3.
What are the key properties of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxy-N-(2-hydroxyethyl)-N-methylpropan-1-amine oxide?
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxy-N-(2-hydroxyethyl)-N-methylpropan-1-amine oxide has a molecular weight of 327.34 g/mol, XLogP of -2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxy-N-(2-hydroxyethyl)-N-methylpropan-1-amine oxide is sourced from PubChem (CID 129318759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).