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

C18H23N5O5 — CID 25654

💊View drug profile → reproterol
IUPAC7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCCNCC(O)c2cc(O)cc(O)c2)n(C)c1=O
InChIInChI=1S/C18H23N5O5/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
InChIKeyWVLAAKXASPCBGT-UHFFFAOYSA-N
MW389.41 g/mol
LogP-0.44
Rot. Bonds7

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

7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 25654) has the molecular formula C18H23N5O5 and a molecular weight of 389.41 g/mol. Its IUPAC name is 7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
PubChem CID25654
Molecular FormulaC18H23N5O5
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC Name7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCCNCC(O)c2cc(O)cc(O)c2)n(C)c1=O
InChIInChI=1S/C18H23N5O5/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
InChIKeyWVLAAKXASPCBGT-UHFFFAOYSA-N
XLogP-0.44
TPSA134.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

7-(2-((2-(3,4-Dihydroxyphenyl)-2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 71857
3,7-Dihydro-7-(2-(((1S,2R)-2-hydroxy-1-methyl-2-phenylethyl)amino)ethyl)-1,3-dimethyl-1H-purine-2,6-dione
CID 5489638
Reproterol Hydrochloride
CID 3032600
1H-Purine-2,6-dione, 3,7-dihydro-7-(2-(((1S,2R)-2-hydroxy-1-methyl-2-phenylethyl)amino)ethyl)-1,3-dimethyl-, monohydrochloride
CID 5492688
1H-Purine-2,6-dione, 7-(2-((2-(3,4-dihydroxyphenyl)-2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-, hydrochloride (1:1)
CID 3083768
8-Cyclohexylamino-1,3-diethyl-7-(4-hydroxy-benzyl)-3,7-dihydro-purine-2,6-dione
CID 10070215
8-(Cyclopentylamino)-1,3-diethyl-7-[(4-hydroxyphenyl)methyl]purine-2,6-dione
CID 11675647
8-Cyclohexylamino-1,3-diethyl-7-(3-hydroxy-benzyl)-3,7-dihydro-purine-2,6-dione
CID 16038618
Norephendrinetheophylline
CID 71740
Theophylline, 7-(3-((2-(3,4-dihydroxyphenyl)-2-hydroxyethyl)amino)propyl)-8-morpholino-
CID 431464
8-((2-hydroxyethyl)amino)-1-(4-methoxybenzyl)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 658471
1-(2-Hydroxy-2-phenylethyl)-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 4553140

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?
The IUPAC name of 7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione (CID 25654) is 7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione is 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?
The InChIKey is WVLAAKXASPCBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O5/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.
What are the key properties of 7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione?
7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 389.41 g/mol, XLogP of -0.44, 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 is sourced from PubChem (CID 25654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).