3-[7-[(2S)-2,3-dihydroxypropyl]-3-methyl-2,6-dioxopurin-1-yl]propyl-dimethylazanium

C14H24N5O4+ — CID 6953522

IUPAC3-[7-[(2S)-2,3-dihydroxypropyl]-3-methyl-2,6-dioxopurin-1-yl]propyl-dimethylazanium
SMILESCn1c(=O)n(CCC[NH+](C)C)c(=O)c2c1ncn2C[C@H](O)CO
InChIInChI=1S/C14H23N5O4/c1-16(2)5-4-6-19-13(22)11-12(17(3)14(19)23)15-9-18(11)7-10(21)8-20/h9-10,20-21H,4-8H2,1-3H3/p+1/t10-/m0/s1
InChIKeyNQDXIYUCKLYZER-JTQLQIEISA-O
MW326.38 g/mol
LogP-3.22
Rot. Bonds7

About 3-[7-[(2S)-2,3-dihydroxypropyl]-3-methyl-2,6-dioxopurin-1-yl]propyl-dimethylazanium

3-[7-[(2S)-2,3-dihydroxypropyl]-3-methyl-2,6-dioxopurin-1-yl]propyl-dimethylazanium (PubChem CID 6953522) has the molecular formula C14H24N5O4+ and a molecular weight of 326.38 g/mol. Its IUPAC name is 3-[7-[(2S)-2,3-dihydroxypropyl]-3-methyl-2,6-dioxopurin-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[7-[(2S)-2,3-dihydroxypropyl]-3-methyl-2,6-dioxopurin-1-yl]propyl-dimethylazanium
PubChem CID6953522
Molecular FormulaC14H24N5O4+
Molecular Weight326.38 g/mol
Exact Mass326.18
IUPAC Name3-[7-[(2S)-2,3-dihydroxypropyl]-3-methyl-2,6-dioxopurin-1-yl]propyl-dimethylazanium
SMILESCn1c(=O)n(CCC[NH+](C)C)c(=O)c2c1ncn2C[C@H](O)CO
InChIInChI=1S/C14H23N5O4/c1-16(2)5-4-6-19-13(22)11-12(17(3)14(19)23)15-9-18(11)7-10(21)8-20/h9-10,20-21H,4-8H2,1-3H3/p+1/t10-/m0/s1
InChIKeyNQDXIYUCKLYZER-JTQLQIEISA-O
XLogP-3.22
TPSA106.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 5-3.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[7-[(2S)-2,3-dihydroxypropyl]-3-methyl-2,6-dioxopurin-1-yl]propyl-dimethylazanium with MolForge

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Related Compounds

7-[(2S)-2,3-dihydroxypropyl]-1-[3-(dimethylamino)propyl]-3-methylpurine-2,6-dione
CID 904610
7-[(2R)-2,3-dihydroxypropyl]-1-[3-(dimethylamino)propyl]-3-methylpurine-2,6-dione
CID 904611
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830
1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 154733528
1-(3-hydroxypropyl)-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 110891810
1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione
CID 54078055
3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione
CID 10500610
1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 13277161
1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione
CID 57299123
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxy-N-(2-hydroxyethyl)-N-methylpropan-1-amine oxide
CID 129318759
ethyl 2-ethyl-5-[7-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate
CID 130301277
7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde
CID 175666286

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(2S)-2,3-dihydroxypropyl]-3-methyl-2,6-dioxopurin-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[7-[(2S)-2,3-dihydroxypropyl]-3-methyl-2,6-dioxopurin-1-yl]propyl-dimethylazanium (CID 6953522) is 3-[7-[(2S)-2,3-dihydroxypropyl]-3-methyl-2,6-dioxopurin-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[7-[(2S)-2,3-dihydroxypropyl]-3-methyl-2,6-dioxopurin-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[7-[(2S)-2,3-dihydroxypropyl]-3-methyl-2,6-dioxopurin-1-yl]propyl-dimethylazanium is Cn1c(=O)n(CCC[NH+](C)C)c(=O)c2c1ncn2C[C@H](O)CO.
What is the InChIKey of 3-[7-[(2S)-2,3-dihydroxypropyl]-3-methyl-2,6-dioxopurin-1-yl]propyl-dimethylazanium?
The InChIKey is NQDXIYUCKLYZER-JTQLQIEISA-O. The full InChI is InChI=1S/C14H23N5O4/c1-16(2)5-4-6-19-13(22)11-12(17(3)14(19)23)15-9-18(11)7-10(21)8-20/h9-10,20-21H,4-8H2,1-3H3/p+1/t10-/m0/s1.
What are the key properties of 3-[7-[(2S)-2,3-dihydroxypropyl]-3-methyl-2,6-dioxopurin-1-yl]propyl-dimethylazanium?
3-[7-[(2S)-2,3-dihydroxypropyl]-3-methyl-2,6-dioxopurin-1-yl]propyl-dimethylazanium has a molecular weight of 326.38 g/mol, XLogP of -3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(2S)-2,3-dihydroxypropyl]-3-methyl-2,6-dioxopurin-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 6953522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).