7-[3-[3,4-dihydro-2H-pyrrol-5-yl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;hydrochloride

C16H25ClN6O4 — CID 3062555

IUPAC7-[3-[3,4-dihydro-2H-pyrrol-5-yl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2CC(O)CN(CCO)C2=NCCC2)n(C)c1=O
InChIInChI=1S/C16H24N6O4.ClH/c1-19-14-13(15(25)20(2)16(19)26)22(10-18-14)9-11(24)8-21(6-7-23)12-4-3-5-17-12;/h10-11,23-24H,3-9H2,1-2H3;1H
InChIKeyRCNOKSVMEYMRNV-UHFFFAOYSA-N
MW400.87 g/mol
LogP-1.30
Rot. Bonds6

About 7-[3-[3,4-dihydro-2H-pyrrol-5-yl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;hydrochloride

7-[3-[3,4-dihydro-2H-pyrrol-5-yl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;hydrochloride (PubChem CID 3062555) has the molecular formula C16H25ClN6O4 and a molecular weight of 400.87 g/mol. Its IUPAC name is 7-[3-[3,4-dihydro-2H-pyrrol-5-yl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name7-[3-[3,4-dihydro-2H-pyrrol-5-yl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
PubChem CID3062555
Molecular FormulaC16H25ClN6O4
Molecular Weight400.87 g/mol
Exact Mass400.16
IUPAC Name7-[3-[3,4-dihydro-2H-pyrrol-5-yl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2CC(O)CN(CCO)C2=NCCC2)n(C)c1=O
InChIInChI=1S/C16H24N6O4.ClH/c1-19-14-13(15(25)20(2)16(19)26)22(10-18-14)9-11(24)8-21(6-7-23)12-4-3-5-17-12;/h10-11,23-24H,3-9H2,1-2H3;1H
InChIKeyRCNOKSVMEYMRNV-UHFFFAOYSA-N
XLogP-1.30
TPSA117.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

7-[3-[3,4-dihydro-2H-pyrrol-5-yl(methyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3062550
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830
7-[(2S)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-1,3-dimethylpurine-2,6-dione
CID 6933232
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide
CID 602117
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxy-N-(2-hydroxyethyl)-N-methylpropan-1-amine oxide
CID 129318759
7-[(2S)-2,3-dihydroxypropyl]-1-[3-(dimethylamino)propyl]-3-methylpurine-2,6-dione
CID 904610
7-[(2R)-2,3-dihydroxypropyl]-1-[3-(dimethylamino)propyl]-3-methylpurine-2,6-dione
CID 904611
7-[3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;bis(pyridine-3-carboxylic acid)
CID 57350432
N-cyclohexyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-hydroxyethyl)acetamide
CID 69080558
7-[(2R)-2-hydroxy-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 6924207
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
CID 54398406

Frequently Asked Questions

What is the IUPAC name of 7-[3-[3,4-dihydro-2H-pyrrol-5-yl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The IUPAC name of 7-[3-[3,4-dihydro-2H-pyrrol-5-yl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;hydrochloride (CID 3062555) is 7-[3-[3,4-dihydro-2H-pyrrol-5-yl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;hydrochloride.
What is the SMILES notation for 7-[3-[3,4-dihydro-2H-pyrrol-5-yl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The canonical SMILES for 7-[3-[3,4-dihydro-2H-pyrrol-5-yl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;hydrochloride is Cl.Cn1c(=O)c2c(ncn2CC(O)CN(CCO)C2=NCCC2)n(C)c1=O.
What is the InChIKey of 7-[3-[3,4-dihydro-2H-pyrrol-5-yl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The InChIKey is RCNOKSVMEYMRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O4.ClH/c1-19-14-13(15(25)20(2)16(19)26)22(10-18-14)9-11(24)8-21(6-7-23)12-4-3-5-17-12;/h10-11,23-24H,3-9H2,1-2H3;1H.
What are the key properties of 7-[3-[3,4-dihydro-2H-pyrrol-5-yl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
7-[3-[3,4-dihydro-2H-pyrrol-5-yl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;hydrochloride has a molecular weight of 400.87 g/mol, XLogP of -1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[3,4-dihydro-2H-pyrrol-5-yl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;hydrochloride is sourced from PubChem (CID 3062555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).