methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate

C18H21N5O4 — CID 46196913

IUPACmethyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)OC)cc3)c2n1
InChIInChI=1S/C18H21N5O4/c1-3-4-9-27-17-21-14(19)13-15(22-17)23(18(25)20-13)10-11-5-7-12(8-6-11)16(24)26-2/h5-8H,3-4,9-10H2,1-2H3,(H,20,25)(H2,19,21,22)
InChIKeyUKOLIXAYPSHBHG-UHFFFAOYSA-N
MW371.40 g/mol
LogP1.72
Rot. Bonds7

About methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate

methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate (PubChem CID 46196913) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate
PubChem CID46196913
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Namemethyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)OC)cc3)c2n1
InChIInChI=1S/C18H21N5O4/c1-3-4-9-27-17-21-14(19)13-15(22-17)23(18(25)20-13)10-11-5-7-12(8-6-11)16(24)26-2/h5-8H,3-4,9-10H2,1-2H3,(H,20,25)(H2,19,21,22)
InChIKeyUKOLIXAYPSHBHG-UHFFFAOYSA-N
XLogP1.72
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.72
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 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate (CID 46196913) is methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)OC)cc3)c2n1.
What is the InChIKey of methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate?
The InChIKey is UKOLIXAYPSHBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-3-4-9-27-17-21-14(19)13-15(22-17)23(18(25)20-13)10-11-5-7-12(8-6-11)16(24)26-2/h5-8H,3-4,9-10H2,1-2H3,(H,20,25)(H2,19,21,22).
What are the key properties of methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate?
methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate has a molecular weight of 371.40 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate is sourced from PubChem (CID 46196913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).