7-[2-hydroxy-3-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]-methylamino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride

C27H34ClN5O6 — CID 21490670

IUPAC7-[2-hydroxy-3-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]-methylamino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCN(CC(O)COc1ccccc1OCc1ccccc1)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.Cl
InChIInChI=1S/C27H33N5O6.ClH/c1-29(13-20(33)15-32-18-28-25-24(32)26(35)31(3)27(36)30(25)2)14-21(34)17-38-23-12-8-7-11-22(23)37-16-19-9-5-4-6-10-19;/h4-12,18,20-21,33-34H,13-17H2,1-3H3;1H
InChIKeyZTABYENLMDQXOF-UHFFFAOYSA-N
MW560.05 g/mol
LogP1.17
Rot. Bonds12

About 7-[2-hydroxy-3-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]-methylamino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride

7-[2-hydroxy-3-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]-methylamino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride (PubChem CID 21490670) has the molecular formula C27H34ClN5O6 and a molecular weight of 560.05 g/mol. Its IUPAC name is 7-[2-hydroxy-3-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]-methylamino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name7-[2-hydroxy-3-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]-methylamino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
PubChem CID21490670
Molecular FormulaC27H34ClN5O6
Molecular Weight560.05 g/mol
Exact Mass559.22
IUPAC Name7-[2-hydroxy-3-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]-methylamino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCN(CC(O)COc1ccccc1OCc1ccccc1)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.Cl
InChIInChI=1S/C27H33N5O6.ClH/c1-29(13-20(33)15-32-18-28-25-24(32)26(35)31(3)27(36)30(25)2)14-21(34)17-38-23-12-8-7-11-22(23)37-16-19-9-5-4-6-10-19;/h4-12,18,20-21,33-34H,13-17H2,1-3H3;1H
InChIKeyZTABYENLMDQXOF-UHFFFAOYSA-N
XLogP1.17
TPSA123.98 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.05
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 7-[2-hydroxy-3-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]-methylamino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride with MolForge

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Related Compounds

7-[2-[ethyl-[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 21490694
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6924084
7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-1,3-dimethylpurine-2,6-dione
CID 51312655
7-[3-(4,5-diphenylimidazol-1-yl)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3435586
7-[3-[[3-(2-hexoxyphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 54508381
7-[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 31297735
[2-[3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2-hydroxypropoxy]phenyl] butanoate
CID 54441453
7-[3-[3,4-dihydro-2H-pyrrol-5-yl(methyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3062550
7-[3-[bis(4-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 134024214
7-[(2S)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
CID 1034600
8-[benzyl(methyl)amino]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 41068518
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide
CID 602117

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]-methylamino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The IUPAC name of 7-[2-hydroxy-3-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]-methylamino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride (CID 21490670) is 7-[2-hydroxy-3-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]-methylamino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride.
What is the SMILES notation for 7-[2-hydroxy-3-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]-methylamino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The canonical SMILES for 7-[2-hydroxy-3-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]-methylamino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride is CN(CC(O)COc1ccccc1OCc1ccccc1)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.Cl.
What is the InChIKey of 7-[2-hydroxy-3-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]-methylamino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The InChIKey is ZTABYENLMDQXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O6.ClH/c1-29(13-20(33)15-32-18-28-25-24(32)26(35)31(3)27(36)30(25)2)14-21(34)17-38-23-12-8-7-11-22(23)37-16-19-9-5-4-6-10-19;/h4-12,18,20-21,33-34H,13-17H2,1-3H3;1H.
What are the key properties of 7-[2-hydroxy-3-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]-methylamino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
7-[2-hydroxy-3-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]-methylamino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride has a molecular weight of 560.05 g/mol, XLogP of 1.17, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]-methylamino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride is sourced from PubChem (CID 21490670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).