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

C16H29ClN5O4+ — CID 75608948

IUPAC7-[3-(tert-butylamino)-2-hydroxypropyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
SMILESCOCC1=[N+](CC(O)CNC(C)(C)C)C2C(=O)N(C)C(=O)N(C)C2=N1.Cl
InChIInChI=1S/C16H28N5O4.ClH/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;1H/q+1;
InChIKeyKDLMXQMAAIPBSM-UHFFFAOYSA-N
MW390.89 g/mol
LogP-0.48
Rot. Bonds6

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

7-[3-(tert-butylamino)-2-hydroxypropyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride (PubChem CID 75608948) has the molecular formula C16H29ClN5O4+ and a molecular weight of 390.89 g/mol. Its IUPAC name is 7-[3-(tert-butylamino)-2-hydroxypropyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride.

Molecular Properties

Compound Name7-[3-(tert-butylamino)-2-hydroxypropyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
PubChem CID75608948
Molecular FormulaC16H29ClN5O4+
Molecular Weight390.89 g/mol
Exact Mass390.19
IUPAC Name7-[3-(tert-butylamino)-2-hydroxypropyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
SMILESCOCC1=[N+](CC(O)CNC(C)(C)C)C2C(=O)N(C)C(=O)N(C)C2=N1.Cl
InChIInChI=1S/C16H28N5O4.ClH/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;1H/q+1;
InChIKeyKDLMXQMAAIPBSM-UHFFFAOYSA-N
XLogP-0.48
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione
CID 73327314
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;hydrochloride
CID 75608942
7-[3-(diethylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608947
7-[3-(tert-butylamino)-2-hydroxypropyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608949
7-[2-hydroxy-3-(propan-2-ylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
CID 75608950
7-[2-hydroxy-3-(propan-2-ylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608951
7-[2-hydroxy-3-(2-hydroxyethylamino)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
CID 75608952

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;hydrochloride?
The IUPAC name of 7-[3-(tert-butylamino)-2-hydroxypropyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride (CID 75608948) is 7-[3-(tert-butylamino)-2-hydroxypropyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride.
What is the SMILES notation for 7-[3-(tert-butylamino)-2-hydroxypropyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride?
The canonical SMILES for 7-[3-(tert-butylamino)-2-hydroxypropyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride is COCC1=[N+](CC(O)CNC(C)(C)C)C2C(=O)N(C)C(=O)N(C)C2=N1.Cl.
What is the InChIKey of 7-[3-(tert-butylamino)-2-hydroxypropyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride?
The InChIKey is KDLMXQMAAIPBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N5O4.ClH/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;1H/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;hydrochloride?
7-[3-(tert-butylamino)-2-hydroxypropyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride has a molecular weight of 390.89 g/mol, XLogP of -0.48, 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;hydrochloride is sourced from PubChem (CID 75608948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).