methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]propanoate

C20H25N5O3 — CID 46196696

IUPACmethyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]propanoate
SMILESCCCCOc1nc(N)c2ncn(Cc3cccc(C(C)C(=O)OC)c3)c2n1
InChIInChI=1S/C20H25N5O3/c1-4-5-9-28-20-23-17(21)16-18(24-20)25(12-22-16)11-14-7-6-8-15(10-14)13(2)19(26)27-3/h6-8,10,12-13H,4-5,9,11H2,1-3H3,(H2,21,23,24)
InChIKeyZBIAKVQJIRXMML-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.91
Rot. Bonds8

About methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]propanoate

methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]propanoate (PubChem CID 46196696) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]propanoate
PubChem CID46196696
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Namemethyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]propanoate
SMILESCCCCOc1nc(N)c2ncn(Cc3cccc(C(C)C(=O)OC)c3)c2n1
InChIInChI=1S/C20H25N5O3/c1-4-5-9-28-20-23-17(21)16-18(24-20)25(12-22-16)11-14-7-6-8-15(10-14)13(2)19(26)27-3/h6-8,10,12-13H,4-5,9,11H2,1-3H3,(H2,21,23,24)
InChIKeyZBIAKVQJIRXMML-UHFFFAOYSA-N
XLogP2.91
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
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-butoxypurin-9-yl)methyl]phenyl]propanoate?
The IUPAC name of methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]propanoate (CID 46196696) is methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]propanoate.
What is the SMILES notation for methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]propanoate?
The canonical SMILES for methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]propanoate is CCCCOc1nc(N)c2ncn(Cc3cccc(C(C)C(=O)OC)c3)c2n1.
What is the InChIKey of methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]propanoate?
The InChIKey is ZBIAKVQJIRXMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-4-5-9-28-20-23-17(21)16-18(24-20)25(12-22-16)11-14-7-6-8-15(10-14)13(2)19(26)27-3/h6-8,10,12-13H,4-5,9,11H2,1-3H3,(H2,21,23,24).
What are the key properties of methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]propanoate?
methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]propanoate has a molecular weight of 383.45 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]propanoate is sourced from PubChem (CID 46196696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).