7-(2,3-dihydroxypropyl)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C18H30N5O4+ — CID 74443587

IUPAC7-(2,3-dihydroxypropyl)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCC1CC(C)CN(CC2=[N+](CC(O)CO)C3C(=O)N(C)C(=O)N(C)C3=N2)C1
InChIInChI=1S/C18H30N5O4/c1-11-5-12(2)7-22(6-11)9-14-19-16-15(23(14)8-13(25)10-24)17(26)21(4)18(27)20(16)3/h11-13,15,24-25H,5-10H2,1-4H3/q+1
InChIKeyDQPFIKSBVUJXRI-UHFFFAOYSA-N
MW380.47 g/mol
LogP-0.97
Rot. Bonds5

About 7-(2,3-dihydroxypropyl)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-(2,3-dihydroxypropyl)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 74443587) has the molecular formula C18H30N5O4+ and a molecular weight of 380.47 g/mol. Its IUPAC name is 7-(2,3-dihydroxypropyl)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-(2,3-dihydroxypropyl)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID74443587
Molecular FormulaC18H30N5O4+
Molecular Weight380.47 g/mol
Exact Mass380.23
IUPAC Name7-(2,3-dihydroxypropyl)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCC1CC(C)CN(CC2=[N+](CC(O)CO)C3C(=O)N(C)C(=O)N(C)C3=N2)C1
InChIInChI=1S/C18H30N5O4/c1-11-5-12(2)7-22(6-11)9-14-19-16-15(23(14)8-13(25)10-24)17(26)21(4)18(27)20(16)3/h11-13,15,24-25H,5-10H2,1-4H3/q+1
InChIKeyDQPFIKSBVUJXRI-UHFFFAOYSA-N
XLogP-0.97
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-(2,3-dihydroxypropyl)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione with MolForge

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Related Compounds

7-(2,3-dihydroxypropyl)-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78227579
8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
CID 75689041
7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608957
ethyl 4-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 78346564
7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608955
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 73221264
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-propyl-5H-purin-7-ium-2,6-dione
CID 74770872
1,3-dimethyl-7-(2-morpholin-4-ylethyl)-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78202843
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-pentyl-5H-purin-7-ium-2,6-dione
CID 78379086
8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78296192
7-dodecyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78373474
8-(hydroxymethyl)-1,3-dimethyl-7-(3-oxobutyl)-5H-purin-7-ium-2,6-dione
CID 75608984

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydroxypropyl)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-(2,3-dihydroxypropyl)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 74443587) is 7-(2,3-dihydroxypropyl)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-(2,3-dihydroxypropyl)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-(2,3-dihydroxypropyl)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CC1CC(C)CN(CC2=[N+](CC(O)CO)C3C(=O)N(C)C(=O)N(C)C3=N2)C1.
What is the InChIKey of 7-(2,3-dihydroxypropyl)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is DQPFIKSBVUJXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N5O4/c1-11-5-12(2)7-22(6-11)9-14-19-16-15(23(14)8-13(25)10-24)17(26)21(4)18(27)20(16)3/h11-13,15,24-25H,5-10H2,1-4H3/q+1.
What are the key properties of 7-(2,3-dihydroxypropyl)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-(2,3-dihydroxypropyl)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 380.47 g/mol, XLogP of -0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydroxypropyl)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74443587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).