(2,5-dihydroxypyrrol-1-yl) 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoate

C20H20N6O7 — CID 91573040

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoate
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)On4c(O)ccc4O)cc3)c2n1
InChIInChI=1S/C20H20N6O7/c1-31-8-9-32-19-23-16(21)15-17(24-19)25(20(30)22-15)10-11-2-4-12(5-3-11)18(29)33-26-13(27)6-7-14(26)28/h2-7,27-28H,8-10H2,1H3,(H,22,30)(H2,21,23,24)
InChIKeyPHHZLKNTFGJGSE-UHFFFAOYSA-N
MW456.42 g/mol
LogP0.26
Rot. Bonds8

About (2,5-dihydroxypyrrol-1-yl) 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoate

(2,5-dihydroxypyrrol-1-yl) 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoate (PubChem CID 91573040) has the molecular formula C20H20N6O7 and a molecular weight of 456.42 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoate
PubChem CID91573040
Molecular FormulaC20H20N6O7
Molecular Weight456.42 g/mol
Exact Mass456.14
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoate
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)On4c(O)ccc4O)cc3)c2n1
InChIInChI=1S/C20H20N6O7/c1-31-8-9-32-19-23-16(21)15-17(24-19)25(20(30)22-15)10-11-2-4-12(5-3-11)18(29)33-26-13(27)6-7-14(26)28/h2-7,27-28H,8-10H2,1H3,(H,22,30)(H2,21,23,24)
InChIKeyPHHZLKNTFGJGSE-UHFFFAOYSA-N
XLogP0.26
TPSA179.74 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.42
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane
CID 145310401
6-amino-9-[[4-[(1-aminoethenylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 118428813
6-amino-9-[[4-[[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 155703439
6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;ethane
CID 143605693
4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 146308283
N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-oxopentanamide
CID 157102946
2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethyl ethyl hydrogen phosphate
CID 71230502
methyl 2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 23158703
[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-methylphosphinic acid
CID 24898727
6-amino-9-[[4-[[(2-amino-4-pyridinyl)methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 146320067
(2,5-dioxopyrrolidin-1-yl) 6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoate
CID 157050086
(2,5-dioxopyrrolidin-1-yl) 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-2-methylidene-4-oxobutanoate
CID 139570589

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoate (CID 91573040) is (2,5-dihydroxypyrrol-1-yl) 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoate is COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)On4c(O)ccc4O)cc3)c2n1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoate?
The InChIKey is PHHZLKNTFGJGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O7/c1-31-8-9-32-19-23-16(21)15-17(24-19)25(20(30)22-15)10-11-2-4-12(5-3-11)18(29)33-26-13(27)6-7-14(26)28/h2-7,27-28H,8-10H2,1H3,(H,22,30)(H2,21,23,24).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoate?
(2,5-dihydroxypyrrol-1-yl) 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoate has a molecular weight of 456.42 g/mol, XLogP of 0.26, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoate is sourced from PubChem (CID 91573040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).