methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]propanoate

C20H25N5O4 — CID 23158775

IUPACmethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]propanoate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(C(C)C(=O)OC)c3)c2n1
InChIInChI=1S/C20H25N5O4/c1-4-5-9-29-19-23-16(21)15-17(24-19)25(20(27)22-15)11-13-7-6-8-14(10-13)12(2)18(26)28-3/h6-8,10,12H,4-5,9,11H2,1-3H3,(H,22,27)(H2,21,23,24)
InChIKeyQYRJPNAQYOAJPI-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.21
Rot. Bonds8

About methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]propanoate

methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]propanoate (PubChem CID 23158775) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]propanoate
PubChem CID23158775
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Namemethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]propanoate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(C(C)C(=O)OC)c3)c2n1
InChIInChI=1S/C20H25N5O4/c1-4-5-9-29-19-23-16(21)15-17(24-19)25(20(27)22-15)11-13-7-6-8-14(10-13)12(2)18(26)28-3/h6-8,10,12H,4-5,9,11H2,1-3H3,(H,22,27)(H2,21,23,24)
InChIKeyQYRJPNAQYOAJPI-UHFFFAOYSA-N
XLogP2.21
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]propanoate?
The IUPAC name of methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]propanoate (CID 23158775) is methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]propanoate.
What is the SMILES notation for methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]propanoate?
The canonical SMILES for methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]propanoate is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(C(C)C(=O)OC)c3)c2n1.
What is the InChIKey of methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]propanoate?
The InChIKey is QYRJPNAQYOAJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-4-5-9-29-19-23-16(21)15-17(24-19)25(20(27)22-15)11-13-7-6-8-14(10-13)12(2)18(26)28-3/h6-8,10,12H,4-5,9,11H2,1-3H3,(H,22,27)(H2,21,23,24).
What are the key properties of methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]propanoate?
methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]propanoate has a molecular weight of 399.45 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]propanoate is sourced from PubChem (CID 23158775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).