7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C17H29N6O4+ — CID 75608957

IUPAC7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCOCC1=[N+](CC(O)CN2CCN(C)CC2)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C17H29N6O4/c1-19-5-7-22(8-6-19)9-12(24)10-23-13(11-27-4)18-15-14(23)16(25)21(3)17(26)20(15)2/h12,14,24H,5-11H2,1-4H3/q+1
InChIKeyCPRFWRGOOSDXBP-UHFFFAOYSA-N
MW381.46 g/mol
LogP-2.04
Rot. Bonds6

About 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 75608957) has the molecular formula C17H29N6O4+ and a molecular weight of 381.46 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID75608957
Molecular FormulaC17H29N6O4+
Molecular Weight381.46 g/mol
Exact Mass381.22
IUPAC Name7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCOCC1=[N+](CC(O)CN2CCN(C)CC2)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C17H29N6O4/c1-19-5-7-22(8-6-19)9-12(24)10-23-13(11-27-4)18-15-14(23)16(25)21(3)17(26)20(15)2/h12,14,24H,5-11H2,1-4H3/q+1
InChIKeyCPRFWRGOOSDXBP-UHFFFAOYSA-N
XLogP-2.04
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 5-2.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608955
2-[1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
CID 74549143
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
1,3-dimethyl-7-(3-methylbutyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78295938
8-(hydroxymethyl)-1,3-dimethyl-7-(3-oxobutyl)-5H-purin-7-ium-2,6-dione
CID 75608984
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(2-morpholin-4-ylethylamino)-5H-purin-7-ium-2,6-dione
CID 73327893
ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(3-oxobutan-2-yl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74580090
7-butyl-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74483300
ethyl 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74742689
8-ethylsulfanyl-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73338434
8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 74580070

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 75608957) is 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is COCC1=[N+](CC(O)CN2CCN(C)CC2)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is CPRFWRGOOSDXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N6O4/c1-19-5-7-22(8-6-19)9-12(24)10-23-13(11-27-4)18-15-14(23)16(25)21(3)17(26)20(15)2/h12,14,24H,5-11H2,1-4H3/q+1.
What are the key properties of 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 381.46 g/mol, XLogP of -2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 75608957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).