7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C16H26N5O5+ — CID 75608955

IUPAC7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCOCC1=[N+](CC(O)CN2CCOCC2)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C16H26N5O5/c1-18-14-13(15(23)19(2)16(18)24)21(12(17-14)10-25-3)9-11(22)8-20-4-6-26-7-5-20/h11,13,22H,4-10H2,1-3H3/q+1
InChIKeyAEHFGWFEXVYTOB-UHFFFAOYSA-N
MW368.41 g/mol
LogP-1.96
Rot. Bonds6

About 7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 75608955) has the molecular formula C16H26N5O5+ and a molecular weight of 368.41 g/mol. Its IUPAC name is 7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID75608955
Molecular FormulaC16H26N5O5+
Molecular Weight368.41 g/mol
Exact Mass368.19
IUPAC Name7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCOCC1=[N+](CC(O)CN2CCOCC2)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C16H26N5O5/c1-18-14-13(15(23)19(2)16(18)24)21(12(17-14)10-25-3)9-11(22)8-20-4-6-26-7-5-20/h11,13,22H,4-10H2,1-3H3/q+1
InChIKeyAEHFGWFEXVYTOB-UHFFFAOYSA-N
XLogP-1.96
TPSA97.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 5-1.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608957
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
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(2-morpholin-4-ylethylamino)-5H-purin-7-ium-2,6-dione
CID 73327893
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-pentyl-5H-purin-7-ium-2,6-dione
CID 78379086
7-dodecyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78373474
7-(2,3-dihydroxypropyl)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74443587
7-(2,3-dihydroxypropyl)-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78227579
ethyl 4-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 78346564
1,3-dimethyl-7-(2-methylpropyl)-8-[(4-phenylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 78346148
3,7,9-trimethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73329036
8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
CID 75689041

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 75608955) is 7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is COCC1=[N+](CC(O)CN2CCOCC2)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is AEHFGWFEXVYTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N5O5/c1-18-14-13(15(23)19(2)16(18)24)21(12(17-14)10-25-3)9-11(22)8-20-4-6-26-7-5-20/h11,13,22H,4-10H2,1-3H3/q+1.
What are the key properties of 7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 368.41 g/mol, XLogP of -1.96, 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-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 75608955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).