methyl 2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-methoxyphenyl]acetate

C20H25N5O5 — CID 11647322

IUPACmethyl 2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-methoxyphenyl]acetate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(OC)c(CC(=O)OC)c3)c2n1
InChIInChI=1S/C20H25N5O5/c1-4-5-8-30-19-23-17(21)16-18(24-19)25(20(27)22-16)11-12-6-7-14(28-2)13(9-12)10-15(26)29-3/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,22,27)(H2,21,23,24)
InChIKeySZPGWKICZLFZKI-UHFFFAOYSA-N
MW415.45 g/mol
LogP1.65
Rot. Bonds9

About methyl 2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-methoxyphenyl]acetate

methyl 2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-methoxyphenyl]acetate (PubChem CID 11647322) has the molecular formula C20H25N5O5 and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl 2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-methoxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-methoxyphenyl]acetate
PubChem CID11647322
Molecular FormulaC20H25N5O5
Molecular Weight415.45 g/mol
Exact Mass415.19
IUPAC Namemethyl 2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-methoxyphenyl]acetate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(OC)c(CC(=O)OC)c3)c2n1
InChIInChI=1S/C20H25N5O5/c1-4-5-8-30-19-23-17(21)16-18(24-19)25(20(27)22-16)11-12-6-7-14(28-2)13(9-12)10-15(26)29-3/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,22,27)(H2,21,23,24)
InChIKeySZPGWKICZLFZKI-UHFFFAOYSA-N
XLogP1.65
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-methoxyphenyl]acetate?
The IUPAC name of methyl 2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-methoxyphenyl]acetate (CID 11647322) is methyl 2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-methoxyphenyl]acetate.
What is the SMILES notation for methyl 2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-methoxyphenyl]acetate?
The canonical SMILES for methyl 2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-methoxyphenyl]acetate is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(OC)c(CC(=O)OC)c3)c2n1.
What is the InChIKey of methyl 2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-methoxyphenyl]acetate?
The InChIKey is SZPGWKICZLFZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5/c1-4-5-8-30-19-23-17(21)16-18(24-19)25(20(27)22-16)11-12-6-7-14(28-2)13(9-12)10-15(26)29-3/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,22,27)(H2,21,23,24).
What are the key properties of methyl 2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-methoxyphenyl]acetate?
methyl 2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-methoxyphenyl]acetate has a molecular weight of 415.45 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-methoxyphenyl]acetate is sourced from PubChem (CID 11647322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).