7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(2-morpholin-4-ylethylamino)-5H-purin-7-ium-2,6-dione

C23H33N6O6+ — CID 73327893

IUPAC7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(2-morpholin-4-ylethylamino)-5H-purin-7-ium-2,6-dione
SMILESCOc1ccc(OCC(O)C[N+]2=C(NCCN3CCOCC3)N=C3C2C(=O)N(C)C(=O)N3C)cc1
InChIInChI=1S/C23H32N6O6/c1-26-20-19(21(31)27(2)23(26)32)29(22(25-20)24-8-9-28-10-12-34-13-11-28)14-16(30)15-35-18-6-4-17(33-3)5-7-18/h4-7,16,19,30H,8-15H2,1-3H3/p+1
InChIKeyOWJYKNOYNNFJLM-UHFFFAOYSA-O
MW489.55 g/mol
LogP-0.97
Rot. Bonds9

About 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(2-morpholin-4-ylethylamino)-5H-purin-7-ium-2,6-dione

7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(2-morpholin-4-ylethylamino)-5H-purin-7-ium-2,6-dione (PubChem CID 73327893) has the molecular formula C23H33N6O6+ and a molecular weight of 489.55 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(2-morpholin-4-ylethylamino)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(2-morpholin-4-ylethylamino)-5H-purin-7-ium-2,6-dione
PubChem CID73327893
Molecular FormulaC23H33N6O6+
Molecular Weight489.55 g/mol
Exact Mass489.25
IUPAC Name7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(2-morpholin-4-ylethylamino)-5H-purin-7-ium-2,6-dione
SMILESCOc1ccc(OCC(O)C[N+]2=C(NCCN3CCOCC3)N=C3C2C(=O)N(C)C(=O)N3C)cc1
InChIInChI=1S/C23H32N6O6/c1-26-20-19(21(31)27(2)23(26)32)29(22(25-20)24-8-9-28-10-12-34-13-11-28)14-16(30)15-35-18-6-4-17(33-3)5-7-18/h4-7,16,19,30H,8-15H2,1-3H3/p+1
InChIKeyOWJYKNOYNNFJLM-UHFFFAOYSA-O
XLogP-0.97
TPSA119.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-(2-hydroxy-3-phenoxypropyl)-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78346818
methyl 2-[[7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate
CID 73453220
8-ethylsulfanyl-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73338434
2-[[7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]amino]acetic acid
CID 74526063
2,4,7-trimethyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73259072
7-(2,3-dihydroxypropyl)-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78227579
1,3-dimethyl-7-(2-morpholin-4-ylethyl)-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78202843
8-(azepan-1-ium-1-ylidene)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-5H-purine-2,6-dione
CID 78212711
8-[(4-methoxyphenyl)methylamino]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78439850
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-propyl-5H-purin-7-ium-2,6-dione
CID 74770872
7-(2-methoxyethyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78203388
7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608957

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(2-morpholin-4-ylethylamino)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(2-morpholin-4-ylethylamino)-5H-purin-7-ium-2,6-dione (CID 73327893) is 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(2-morpholin-4-ylethylamino)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(2-morpholin-4-ylethylamino)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(2-morpholin-4-ylethylamino)-5H-purin-7-ium-2,6-dione is COc1ccc(OCC(O)C[N+]2=C(NCCN3CCOCC3)N=C3C2C(=O)N(C)C(=O)N3C)cc1.
What is the InChIKey of 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(2-morpholin-4-ylethylamino)-5H-purin-7-ium-2,6-dione?
The InChIKey is OWJYKNOYNNFJLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H32N6O6/c1-26-20-19(21(31)27(2)23(26)32)29(22(25-20)24-8-9-28-10-12-34-13-11-28)14-16(30)15-35-18-6-4-17(33-3)5-7-18/h4-7,16,19,30H,8-15H2,1-3H3/p+1.
What are the key properties of 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(2-morpholin-4-ylethylamino)-5H-purin-7-ium-2,6-dione?
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(2-morpholin-4-ylethylamino)-5H-purin-7-ium-2,6-dione has a molecular weight of 489.55 g/mol, XLogP of -0.97, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(2-morpholin-4-ylethylamino)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73327893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).