4-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide

C18H24N6O6 — CID 21143404

IUPAC4-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide
SMILESCn1c(=O)c2c(ncn2CCNC(CO)C(O)c2ccc([NH+]([O-])O)cc2)n(C)c1=O
InChIInChI=1S/C18H24N6O6/c1-21-16-14(17(27)22(2)18(21)28)23(10-20-16)8-7-19-13(9-25)15(26)11-3-5-12(6-4-11)24(29)30/h3-6,10,13,15,19,24-26,29H,7-9H2,1-2H3
InChIKeyFLCHADXUCCSPLN-UHFFFAOYSA-N
MW420.43 g/mol
LogP-2.48
Rot. Bonds8

About 4-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide

4-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide (PubChem CID 21143404) has the molecular formula C18H24N6O6 and a molecular weight of 420.43 g/mol. Its IUPAC name is 4-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide
PubChem CID21143404
Molecular FormulaC18H24N6O6
Molecular Weight420.43 g/mol
Exact Mass420.18
IUPAC Name4-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide
SMILESCn1c(=O)c2c(ncn2CCNC(CO)C(O)c2ccc([NH+]([O-])O)cc2)n(C)c1=O
InChIInChI=1S/C18H24N6O6/c1-21-16-14(17(27)22(2)18(21)28)23(10-20-16)8-7-19-13(9-25)15(26)11-3-5-12(6-4-11)24(29)30/h3-6,10,13,15,19,24-26,29H,7-9H2,1-2H3
InChIKeyFLCHADXUCCSPLN-UHFFFAOYSA-N
XLogP-2.48
TPSA162.04 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.43
LogP ≤ 5-2.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione;(E)-4-[(1-hydroxy-1-phenylpropan-2-yl)amino]-4-oxobut-2-enoic acid
CID 110183027
7-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 4220528
7-[3-[[1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 3047123
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
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
4-[(1R,2R)-2-acetamido-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide
CID 163165267
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide
CID 602117
1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 71060346
1,3-dimethyl-7-[2-[[phenyl(pyridin-3-yl)methyl]amino]ethyl]purine-2,6-dione;dihydrochloride
CID 3066594
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
7-[3-(3,4-dimethylanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3439981

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide (CID 21143404) is 4-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide is Cn1c(=O)c2c(ncn2CCNC(CO)C(O)c2ccc([NH+]([O-])O)cc2)n(C)c1=O.
What is the InChIKey of 4-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide?
The InChIKey is FLCHADXUCCSPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O6/c1-21-16-14(17(27)22(2)18(21)28)23(10-20-16)8-7-19-13(9-25)15(26)11-3-5-12(6-4-11)24(29)30/h3-6,10,13,15,19,24-26,29H,7-9H2,1-2H3.
What are the key properties of 4-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide?
4-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide has a molecular weight of 420.43 g/mol, XLogP of -2.48, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-1,3-dihydroxypropyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 21143404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).