[2-hydroxy-3-[8-(2-hydroxyethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]propyl]-(2-phenylethyl)azanium chloride

C20H29ClN6O4 — CID 110175186

IUPAC[2-hydroxy-3-[8-(2-hydroxyethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]propyl]-(2-phenylethyl)azanium chloride
SMILESCn1c(=O)c2c(nc(NCCO)n2CC(O)C[NH2+]CCc2ccccc2)n(C)c1=O.[Cl-]
InChIInChI=1S/C20H28N6O4.ClH/c1-24-17-16(18(29)25(2)20(24)30)26(19(23-17)22-10-11-27)13-15(28)12-21-9-8-14-6-4-3-5-7-14;/h3-7,15,21,27-28H,8-13H2,1-2H3,(H,22,23);1H
InChIKeyYUXYIEMGLKRXHZ-UHFFFAOYSA-N
MW452.94 g/mol
LogP-4.99
Rot. Bonds10

About [2-hydroxy-3-[8-(2-hydroxyethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]propyl]-(2-phenylethyl)azanium chloride

[2-hydroxy-3-[8-(2-hydroxyethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]propyl]-(2-phenylethyl)azanium chloride (PubChem CID 110175186) has the molecular formula C20H29ClN6O4 and a molecular weight of 452.94 g/mol. Its IUPAC name is [2-hydroxy-3-[8-(2-hydroxyethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]propyl]-(2-phenylethyl)azanium chloride.

Molecular Properties

Compound Name[2-hydroxy-3-[8-(2-hydroxyethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]propyl]-(2-phenylethyl)azanium chloride
PubChem CID110175186
Molecular FormulaC20H29ClN6O4
Molecular Weight452.94 g/mol
Exact Mass452.19
IUPAC Name[2-hydroxy-3-[8-(2-hydroxyethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]propyl]-(2-phenylethyl)azanium chloride
SMILESCn1c(=O)c2c(nc(NCCO)n2CC(O)C[NH2+]CCc2ccccc2)n(C)c1=O.[Cl-]
InChIInChI=1S/C20H28N6O4.ClH/c1-24-17-16(18(29)25(2)20(24)30)26(19(23-17)22-10-11-27)13-15(28)12-21-9-8-14-6-4-3-5-7-14;/h3-7,15,21,27-28H,8-13H2,1-2H3,(H,22,23);1H
InChIKeyYUXYIEMGLKRXHZ-UHFFFAOYSA-N
XLogP-4.99
TPSA130.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 5-4.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-(2,3-dihydroxypropyl)-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 3066707
[3-[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]-2-hydroxypropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110175180
7-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 30842633
7-[(2S)-2-chloropropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 7164723
[3-[1,3-dimethyl-2,6-dioxo-8-(prop-2-enylamino)purin-7-yl]-2-hydroxypropyl]-(1-phenylpropan-2-yl)azanium chloride
CID 110175561
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 7025426
7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-8-(propylamino)purine-2,6-dione
CID 42476761
benzyl-[3-[8-[bis(2-hydroxyethyl)amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]-2-hydroxypropyl]azanium chloride
CID 110175548
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 41475899
8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 2962705
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 706637
8-(hexylamino)-7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 40637526

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[8-(2-hydroxyethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]propyl]-(2-phenylethyl)azanium chloride?
The IUPAC name of [2-hydroxy-3-[8-(2-hydroxyethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]propyl]-(2-phenylethyl)azanium chloride (CID 110175186) is [2-hydroxy-3-[8-(2-hydroxyethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]propyl]-(2-phenylethyl)azanium chloride.
What is the SMILES notation for [2-hydroxy-3-[8-(2-hydroxyethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]propyl]-(2-phenylethyl)azanium chloride?
The canonical SMILES for [2-hydroxy-3-[8-(2-hydroxyethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]propyl]-(2-phenylethyl)azanium chloride is Cn1c(=O)c2c(nc(NCCO)n2CC(O)C[NH2+]CCc2ccccc2)n(C)c1=O.[Cl-].
What is the InChIKey of [2-hydroxy-3-[8-(2-hydroxyethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]propyl]-(2-phenylethyl)azanium chloride?
The InChIKey is YUXYIEMGLKRXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O4.ClH/c1-24-17-16(18(29)25(2)20(24)30)26(19(23-17)22-10-11-27)13-15(28)12-21-9-8-14-6-4-3-5-7-14;/h3-7,15,21,27-28H,8-13H2,1-2H3,(H,22,23);1H.
What are the key properties of [2-hydroxy-3-[8-(2-hydroxyethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]propyl]-(2-phenylethyl)azanium chloride?
[2-hydroxy-3-[8-(2-hydroxyethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]propyl]-(2-phenylethyl)azanium chloride has a molecular weight of 452.94 g/mol, XLogP of -4.99, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[8-(2-hydroxyethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]propyl]-(2-phenylethyl)azanium chloride is sourced from PubChem (CID 110175186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).