8-(diethylamino)-7-[3-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione

C22H32N6O5 — CID 92528691

IUPAC8-(diethylamino)-7-[3-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
SMILESCCN(CC)c1nc2c(c(=O)n(C)c(=O)n2C)n1CCCNC[C@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C22H32N6O5/c1-5-27(6-2)21-24-19-18(20(32)26(4)22(33)25(19)3)28(21)11-7-10-23-13-17(31)14-8-9-15(29)16(30)12-14/h8-9,12,17,23,29-31H,5-7,10-11,13H2,1-4H3/t17-/m0/s1
InChIKeyDVESNKWJVUEVML-KRWDZBQOSA-N
MW460.54 g/mol
LogP0.40
Rot. Bonds10

About 8-(diethylamino)-7-[3-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione

8-(diethylamino)-7-[3-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 92528691) has the molecular formula C22H32N6O5 and a molecular weight of 460.54 g/mol. Its IUPAC name is 8-(diethylamino)-7-[3-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(diethylamino)-7-[3-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
PubChem CID92528691
Molecular FormulaC22H32N6O5
Molecular Weight460.54 g/mol
Exact Mass460.24
IUPAC Name8-(diethylamino)-7-[3-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
SMILESCCN(CC)c1nc2c(c(=O)n(C)c(=O)n2C)n1CCCNC[C@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C22H32N6O5/c1-5-27(6-2)21-24-19-18(20(32)26(4)22(33)25(19)3)28(21)11-7-10-23-13-17(31)14-8-9-15(29)16(30)12-14/h8-9,12,17,23,29-31H,5-7,10-11,13H2,1-4H3/t17-/m0/s1
InChIKeyDVESNKWJVUEVML-KRWDZBQOSA-N
XLogP0.40
TPSA137.78 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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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Related Compounds

4-[(1R)-2-[6-[[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]benzene-1,2-diol
CID 24993924
7-[3-[[1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 3047123
8-(diethylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
CID 3159070
7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]propyl]-1,3-dimethyl-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione chloride
CID 110180450
8-(diethylamino)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 980664
7-[2-[[2-hydroxy-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 110176673
[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl]azanium chloride
CID 110176054
4-[2-[3-(benzimidazol-1-yl)propylamino]-1-hydroxyethyl]benzene-1,2-diol
CID 110176675
7-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 110181356
8-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1,3,7-trimethylpurine-2,6-dione
CID 86278184
4-[2-(6-aminohexylamino)-1-hydroxyethyl]benzene-1,2-diol
CID 67587574
N-[2-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride
CID 21438072

Frequently Asked Questions

What is the IUPAC name of 8-(diethylamino)-7-[3-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(diethylamino)-7-[3-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione (CID 92528691) is 8-(diethylamino)-7-[3-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(diethylamino)-7-[3-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(diethylamino)-7-[3-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione is CCN(CC)c1nc2c(c(=O)n(C)c(=O)n2C)n1CCCNC[C@H](O)c1ccc(O)c(O)c1.
What is the InChIKey of 8-(diethylamino)-7-[3-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is DVESNKWJVUEVML-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H32N6O5/c1-5-27(6-2)21-24-19-18(20(32)26(4)22(33)25(19)3)28(21)11-7-10-23-13-17(31)14-8-9-15(29)16(30)12-14/h8-9,12,17,23,29-31H,5-7,10-11,13H2,1-4H3/t17-/m0/s1.
What are the key properties of 8-(diethylamino)-7-[3-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione?
8-(diethylamino)-7-[3-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 460.54 g/mol, XLogP of 0.40, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(diethylamino)-7-[3-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 92528691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).