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

C20H25N5O4 — CID 46196915

IUPACmethyl 3-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]propanoate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CCC(=O)OC)c3)c2n1
InChIInChI=1S/C20H25N5O4/c1-3-4-10-29-19-23-17(21)16-18(24-19)25(20(27)22-16)12-14-7-5-6-13(11-14)8-9-15(26)28-2/h5-7,11H,3-4,8-10,12H2,1-2H3,(H,22,27)(H2,21,23,24)
InChIKeyFFSXNXNGTLPUQE-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.03
Rot. Bonds9

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

methyl 3-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]propanoate (PubChem CID 46196915) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is methyl 3-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]propanoate
PubChem CID46196915
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Namemethyl 3-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]propanoate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CCC(=O)OC)c3)c2n1
InChIInChI=1S/C20H25N5O4/c1-3-4-10-29-19-23-17(21)16-18(24-19)25(20(27)22-16)12-14-7-5-6-13(11-14)8-9-15(26)28-2/h5-7,11H,3-4,8-10,12H2,1-2H3,(H,22,27)(H2,21,23,24)
InChIKeyFFSXNXNGTLPUQE-UHFFFAOYSA-N
XLogP2.03
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.03
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 3-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]propanoate?
The IUPAC name of methyl 3-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]propanoate (CID 46196915) is methyl 3-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]propanoate is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CCC(=O)OC)c3)c2n1.
What is the InChIKey of methyl 3-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]propanoate?
The InChIKey is FFSXNXNGTLPUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-3-4-10-29-19-23-17(21)16-18(24-19)25(20(27)22-16)12-14-7-5-6-13(11-14)8-9-15(26)28-2/h5-7,11H,3-4,8-10,12H2,1-2H3,(H,22,27)(H2,21,23,24).
What are the key properties of methyl 3-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]propanoate?
methyl 3-[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 2.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]propanoate is sourced from PubChem (CID 46196915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).