4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid

C20H24N6O6 — CID 139570534

IUPAC4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNC(=O)CCC(=O)O)cc3)c2n1
InChIInChI=1S/C20H24N6O6/c1-31-8-9-32-19-24-17(21)16-18(25-19)26(20(30)23-16)11-13-4-2-12(3-5-13)10-22-14(27)6-7-15(28)29/h2-5H,6-11H2,1H3,(H,22,27)(H,23,30)(H,28,29)(H2,21,24,25)
InChIKeyOEKLNHZTYKSMFV-UHFFFAOYSA-N
MW444.45 g/mol
LogP0.26
Rot. Bonds11

About 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid

4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 139570534) has the molecular formula C20H24N6O6 and a molecular weight of 444.45 g/mol. Its IUPAC name is 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid
PubChem CID139570534
Molecular FormulaC20H24N6O6
Molecular Weight444.45 g/mol
Exact Mass444.18
IUPAC Name4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNC(=O)CCC(=O)O)cc3)c2n1
InChIInChI=1S/C20H24N6O6/c1-31-8-9-32-19-24-17(21)16-18(25-19)26(20(30)23-16)11-13-4-2-12(3-5-13)10-22-14(27)6-7-15(28)29/h2-5H,6-11H2,1H3,(H,22,27)(H,23,30)(H,28,29)(H2,21,24,25)
InChIKeyOEKLNHZTYKSMFV-UHFFFAOYSA-N
XLogP0.26
TPSA174.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid (CID 139570534) is 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid is COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNC(=O)CCC(=O)O)cc3)c2n1.
What is the InChIKey of 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid?
The InChIKey is OEKLNHZTYKSMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O6/c1-31-8-9-32-19-24-17(21)16-18(25-19)26(20(30)23-16)11-13-4-2-12(3-5-13)10-22-14(27)6-7-15(28)29/h2-5H,6-11H2,1H3,(H,22,27)(H,23,30)(H,28,29)(H2,21,24,25).
What are the key properties of 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid?
4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 444.45 g/mol, XLogP of 0.26, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 139570534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).