7-[3-(tert-butylamino)-2-hydroxypropyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C16H28N5O4+ — CID 75608949

IUPAC7-[3-(tert-butylamino)-2-hydroxypropyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCOCC1=[N+](CC(O)CNC(C)(C)C)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C16H28N5O4/c1-16(2,3)17-7-10(22)8-21-11(9-25-6)18-13-12(21)14(23)20(5)15(24)19(13)4/h10,12,17,22H,7-9H2,1-6H3/q+1
InChIKeyZANXLUSPZJMNGN-UHFFFAOYSA-N
MW354.43 g/mol
LogP-0.90
Rot. Bonds6

About 7-[3-(tert-butylamino)-2-hydroxypropyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-[3-(tert-butylamino)-2-hydroxypropyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 75608949) has the molecular formula C16H28N5O4+ and a molecular weight of 354.43 g/mol. Its IUPAC name is 7-[3-(tert-butylamino)-2-hydroxypropyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[3-(tert-butylamino)-2-hydroxypropyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID75608949
Molecular FormulaC16H28N5O4+
Molecular Weight354.43 g/mol
Exact Mass354.21
IUPAC Name7-[3-(tert-butylamino)-2-hydroxypropyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCOCC1=[N+](CC(O)CNC(C)(C)C)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C16H28N5O4/c1-16(2,3)17-7-10(22)8-21-11(9-25-6)18-13-12(21)14(23)20(5)15(24)19(13)4/h10,12,17,22H,7-9H2,1-6H3/q+1
InChIKeyZANXLUSPZJMNGN-UHFFFAOYSA-N
XLogP-0.90
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[3-(tert-butylamino)-2-hydroxypropyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione with MolForge

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Related Compounds

7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73185868
7-(2-Hydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327267
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
1,3-dimethyl-7-(2-methylpropyl)-8-(3-propan-2-yloxypropylamino)-5H-purin-7-ium-2,6-dione
CID 73327311
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione
CID 73327314
8-(Butan-2-ylamino)-7-(2-hydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 73327836
2-[8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
CID 74572449
7-ethyl-8-(2-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74609679
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione
CID 74806807
7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608943
7-[3-(diethylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608947

Frequently Asked Questions

What is the IUPAC name of 7-[3-(tert-butylamino)-2-hydroxypropyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[3-(tert-butylamino)-2-hydroxypropyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 75608949) is 7-[3-(tert-butylamino)-2-hydroxypropyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[3-(tert-butylamino)-2-hydroxypropyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[3-(tert-butylamino)-2-hydroxypropyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is COCC1=[N+](CC(O)CNC(C)(C)C)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 7-[3-(tert-butylamino)-2-hydroxypropyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is ZANXLUSPZJMNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N5O4/c1-16(2,3)17-7-10(22)8-21-11(9-25-6)18-13-12(21)14(23)20(5)15(24)19(13)4/h10,12,17,22H,7-9H2,1-6H3/q+1.
What are the key properties of 7-[3-(tert-butylamino)-2-hydroxypropyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-[3-(tert-butylamino)-2-hydroxypropyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 354.43 g/mol, XLogP of -0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(tert-butylamino)-2-hydroxypropyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 75608949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).