7-[3-[[1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride

C19H26ClN5O5 — CID 3047123

IUPAC7-[3-[[1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCC(NCCCn1cnc2c1c(=O)n(C)c(=O)n2C)C(O)c1ccc(O)c(O)c1.Cl
InChIInChI=1S/C19H25N5O5.ClH/c1-11(16(27)12-5-6-13(25)14(26)9-12)20-7-4-8-24-10-21-17-15(24)18(28)23(3)19(29)22(17)2;/h5-6,9-11,16,20,25-27H,4,7-8H2,1-3H3;1H
InChIKeyGWCHJXZUWUFRNY-UHFFFAOYSA-N
MW439.90 g/mol
LogP0.37
Rot. Bonds7

About 7-[3-[[1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride

7-[3-[[1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride (PubChem CID 3047123) has the molecular formula C19H26ClN5O5 and a molecular weight of 439.90 g/mol. Its IUPAC name is 7-[3-[[1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name7-[3-[[1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
PubChem CID3047123
Molecular FormulaC19H26ClN5O5
Molecular Weight439.90 g/mol
Exact Mass439.16
IUPAC Name7-[3-[[1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCC(NCCCn1cnc2c1c(=O)n(C)c(=O)n2C)C(O)c1ccc(O)c(O)c1.Cl
InChIInChI=1S/C19H25N5O5.ClH/c1-11(16(27)12-5-6-13(25)14(26)9-12)20-7-4-8-24-10-21-17-15(24)18(28)23(3)19(29)22(17)2;/h5-6,9-11,16,20,25-27H,4,7-8H2,1-3H3;1H
InChIKeyGWCHJXZUWUFRNY-UHFFFAOYSA-N
XLogP0.37
TPSA134.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[[1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The IUPAC name of 7-[3-[[1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride (CID 3047123) is 7-[3-[[1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride.
What is the SMILES notation for 7-[3-[[1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The canonical SMILES for 7-[3-[[1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride is CC(NCCCn1cnc2c1c(=O)n(C)c(=O)n2C)C(O)c1ccc(O)c(O)c1.Cl.
What is the InChIKey of 7-[3-[[1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The InChIKey is GWCHJXZUWUFRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O5.ClH/c1-11(16(27)12-5-6-13(25)14(26)9-12)20-7-4-8-24-10-21-17-15(24)18(28)23(3)19(29)22(17)2;/h5-6,9-11,16,20,25-27H,4,7-8H2,1-3H3;1H.
What are the key properties of 7-[3-[[1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
7-[3-[[1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride has a molecular weight of 439.90 g/mol, XLogP of 0.37, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride is sourced from PubChem (CID 3047123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).