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

C19H23N5O4 — CID 23079483

IUPACmethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)OC)c3)c2n1
InChIInChI=1S/C19H23N5O4/c1-3-4-8-28-18-22-16(20)15-17(23-18)24(19(26)21-15)11-13-7-5-6-12(9-13)10-14(25)27-2/h5-7,9H,3-4,8,10-11H2,1-2H3,(H,21,26)(H2,20,22,23)
InChIKeyMXILFZWMVNDOIZ-UHFFFAOYSA-N
MW385.42 g/mol
LogP1.64
Rot. Bonds8

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

methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate (PubChem CID 23079483) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
PubChem CID23079483
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Namemethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)OC)c3)c2n1
InChIInChI=1S/C19H23N5O4/c1-3-4-8-28-18-22-16(20)15-17(23-18)24(19(26)21-15)11-13-7-5-6-12(9-13)10-14(25)27-2/h5-7,9H,3-4,8,10-11H2,1-2H3,(H,21,26)(H2,20,22,23)
InChIKeyMXILFZWMVNDOIZ-UHFFFAOYSA-N
XLogP1.64
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.64
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]acetate?
The IUPAC name of methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate (CID 23079483) is methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)OC)c3)c2n1.
What is the InChIKey of methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate?
The InChIKey is MXILFZWMVNDOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4/c1-3-4-8-28-18-22-16(20)15-17(23-18)24(19(26)21-15)11-13-7-5-6-12(9-13)10-14(25)27-2/h5-7,9H,3-4,8,10-11H2,1-2H3,(H,21,26)(H2,20,22,23).
What are the key properties of methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate?
methyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate has a molecular weight of 385.42 g/mol, XLogP of 1.64, 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]acetate is sourced from PubChem (CID 23079483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).