2-[(9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-3-yl)methoxy]ethyl (2R)-2-amino-3-methylbutanoate

C21H24N6O4 — CID 25151476

IUPAC2-[(9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-3-yl)methoxy]ethyl (2R)-2-amino-3-methylbutanoate
SMILESCC(C)[C@@H](N)C(=O)OCCOCn1cnc2c(=O)n3cc(-c4ccccc4)[nH]c3nc21
InChIInChI=1S/C21H24N6O4/c1-13(2)16(22)20(29)31-9-8-30-12-26-11-23-17-18(26)25-21-24-15(10-27(21)19(17)28)14-6-4-3-5-7-14/h3-7,10-11,13,16H,8-9,12,22H2,1-2H3,(H,24,25)/t16-/m1/s1
InChIKeyFFNMBFLRDZWXQV-MRXNPFEDSA-N
MW424.46 g/mol
LogP1.54
Rot. Bonds8

About 2-[(9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-3-yl)methoxy]ethyl (2R)-2-amino-3-methylbutanoate

2-[(9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-3-yl)methoxy]ethyl (2R)-2-amino-3-methylbutanoate (PubChem CID 25151476) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-[(9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-3-yl)methoxy]ethyl (2R)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name2-[(9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-3-yl)methoxy]ethyl (2R)-2-amino-3-methylbutanoate
PubChem CID25151476
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Name2-[(9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-3-yl)methoxy]ethyl (2R)-2-amino-3-methylbutanoate
SMILESCC(C)[C@@H](N)C(=O)OCCOCn1cnc2c(=O)n3cc(-c4ccccc4)[nH]c3nc21
InChIInChI=1S/C21H24N6O4/c1-13(2)16(22)20(29)31-9-8-30-12-26-11-23-17-18(26)25-21-24-15(10-27(21)19(17)28)14-6-4-3-5-7-14/h3-7,10-11,13,16H,8-9,12,22H2,1-2H3,(H,24,25)/t16-/m1/s1
InChIKeyFFNMBFLRDZWXQV-MRXNPFEDSA-N
XLogP1.54
TPSA129.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-3-yl)methoxy]ethyl (2R)-2-amino-3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-(4-chlorophenyl)-9-oxo-5H-imidazo[1,2-a]purin-3-yl]methoxy]ethyl acetate
CID 10201091
[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate
CID 513847
tris(2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate);dihydrochloride
CID 173044394
3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(4-methoxyphenyl)-5H-imidazo[1,2-a]purin-9-one
CID 155525804
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
CID 135434076
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate
CID 135992007
3-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-methyl-5H-imidazo[1,2-a]purin-9-one
CID 11047082
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoate
CID 135912074
3-(4-hydroxybutyl)-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one
CID 155517907
[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate
CID 163202802
[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-2-amino-3-methylbutanoate
CID 135465377
2,4-dimethyl-7-(4-phenylphenyl)-6H-purino[7,8-a]imidazole-1,3-dione
CID 11545203

Frequently Asked Questions

What is the IUPAC name of 2-[(9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-3-yl)methoxy]ethyl (2R)-2-amino-3-methylbutanoate?
The IUPAC name of 2-[(9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-3-yl)methoxy]ethyl (2R)-2-amino-3-methylbutanoate (CID 25151476) is 2-[(9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-3-yl)methoxy]ethyl (2R)-2-amino-3-methylbutanoate.
What is the SMILES notation for 2-[(9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-3-yl)methoxy]ethyl (2R)-2-amino-3-methylbutanoate?
The canonical SMILES for 2-[(9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-3-yl)methoxy]ethyl (2R)-2-amino-3-methylbutanoate is CC(C)[C@@H](N)C(=O)OCCOCn1cnc2c(=O)n3cc(-c4ccccc4)[nH]c3nc21.
What is the InChIKey of 2-[(9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-3-yl)methoxy]ethyl (2R)-2-amino-3-methylbutanoate?
The InChIKey is FFNMBFLRDZWXQV-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24N6O4/c1-13(2)16(22)20(29)31-9-8-30-12-26-11-23-17-18(26)25-21-24-15(10-27(21)19(17)28)14-6-4-3-5-7-14/h3-7,10-11,13,16H,8-9,12,22H2,1-2H3,(H,24,25)/t16-/m1/s1.
What are the key properties of 2-[(9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-3-yl)methoxy]ethyl (2R)-2-amino-3-methylbutanoate?
2-[(9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-3-yl)methoxy]ethyl (2R)-2-amino-3-methylbutanoate has a molecular weight of 424.46 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-3-yl)methoxy]ethyl (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 25151476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).