7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride

C18H24ClN5O5 — CID 3032600

IUPAC7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2CCCNCC(O)c2cc(O)cc(O)c2)n(C)c1=O
InChIInChI=1S/C18H23N5O5.ClH/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11;/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3;1H
InChIKeyXSFWDHONRBZVEJ-UHFFFAOYSA-N
MW425.87 g/mol
LogP-0.02
Rot. Bonds7

About 7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride

7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride (PubChem CID 3032600) has the molecular formula C18H24ClN5O5 and a molecular weight of 425.87 g/mol. Its IUPAC name is 7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
PubChem CID3032600
Molecular FormulaC18H24ClN5O5
Molecular Weight425.87 g/mol
Exact Mass425.15
IUPAC Name7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2CCCNCC(O)c2cc(O)cc(O)c2)n(C)c1=O
InChIInChI=1S/C18H23N5O5.ClH/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11;/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3;1H
InChIKeyXSFWDHONRBZVEJ-UHFFFAOYSA-N
XLogP-0.02
TPSA134.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The IUPAC name of 7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride (CID 3032600) is 7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride.
What is the SMILES notation for 7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The canonical SMILES for 7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride is Cl.Cn1c(=O)c2c(ncn2CCCNCC(O)c2cc(O)cc(O)c2)n(C)c1=O.
What is the InChIKey of 7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The InChIKey is XSFWDHONRBZVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O5.ClH/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11;/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3;1H.
What are the key properties of 7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride has a molecular weight of 425.87 g/mol, XLogP of -0.02, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride is sourced from PubChem (CID 3032600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).