7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]propyl]-1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione chloride

C25H37ClN6O5 — CID 110180450

IUPAC7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]propyl]-1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione chloride
SMILESCc1cc(C(O)CNCCCn2c(C[NH+]3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc(C)c1O.[Cl-]
InChIInChI=1S/C25H36N6O5.ClH/c1-16-12-18(13-17(2)22(16)33)19(32)14-26-6-5-7-31-20(15-30-8-10-36-11-9-30)27-23-21(31)24(34)29(4)25(35)28(23)3;/h12-13,19,26,32-33H,5-11,14-15H2,1-4H3;1H
InChIKeyPLVRTKMWYHIDGN-UHFFFAOYSA-N
MW537.06 g/mol
LogP-4.11
Rot. Bonds9

About 7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]propyl]-1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione chloride

7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]propyl]-1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione chloride (PubChem CID 110180450) has the molecular formula C25H37ClN6O5 and a molecular weight of 537.06 g/mol. Its IUPAC name is 7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]propyl]-1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione chloride.

Molecular Properties

Compound Name7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]propyl]-1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione chloride
PubChem CID110180450
Molecular FormulaC25H37ClN6O5
Molecular Weight537.06 g/mol
Exact Mass536.25
IUPAC Name7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]propyl]-1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione chloride
SMILESCc1cc(C(O)CNCCCn2c(C[NH+]3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc(C)c1O.[Cl-]
InChIInChI=1S/C25H36N6O5.ClH/c1-16-12-18(13-17(2)22(16)33)19(32)14-26-6-5-7-31-20(15-30-8-10-36-11-9-30)27-23-21(31)24(34)29(4)25(35)28(23)3;/h12-13,19,26,32-33H,5-11,14-15H2,1-4H3;1H
InChIKeyPLVRTKMWYHIDGN-UHFFFAOYSA-N
XLogP-4.11
TPSA127.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.06
LogP ≤ 5-4.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]propyl]-1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione chloride with MolForge

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Related Compounds

1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione
CID 7010809
8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)purine-2,6-dione
CID 7006050
8-(diethylamino)-7-[3-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 92528691
7-[2-[[2-hydroxy-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 110176673
7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione
CID 3046580
7-(3-hydroxypropyl)-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione
CID 7008540
1,3,7-trimethyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione
CID 7000249
7-butyl-8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 7008506
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-octylpurine-2,6-dione
CID 4310898
7-butyl-8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 7366490
8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 7008279
3-methyl-8-(morpholin-4-ium-4-ylmethyl)-7-propylpurine-2,6-dione
CID 4569857

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]propyl]-1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione chloride?
The IUPAC name of 7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]propyl]-1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione chloride (CID 110180450) is 7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]propyl]-1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione chloride.
What is the SMILES notation for 7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]propyl]-1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione chloride?
The canonical SMILES for 7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]propyl]-1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione chloride is Cc1cc(C(O)CNCCCn2c(C[NH+]3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc(C)c1O.[Cl-].
What is the InChIKey of 7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]propyl]-1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione chloride?
The InChIKey is PLVRTKMWYHIDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O5.ClH/c1-16-12-18(13-17(2)22(16)33)19(32)14-26-6-5-7-31-20(15-30-8-10-36-11-9-30)27-23-21(31)24(34)29(4)25(35)28(23)3;/h12-13,19,26,32-33H,5-11,14-15H2,1-4H3;1H.
What are the key properties of 7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]propyl]-1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione chloride?
7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]propyl]-1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione chloride has a molecular weight of 537.06 g/mol, XLogP of -4.11, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]propyl]-1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione chloride is sourced from PubChem (CID 110180450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).