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

C20H25N5O4 — CID 23158770

IUPACethyl 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)OCC)c3)c2n1
InChIInChI=1S/C20H25N5O4/c1-3-5-9-29-19-23-17(21)16-18(24-19)25(20(27)22-16)12-14-8-6-7-13(10-14)11-15(26)28-4-2/h6-8,10H,3-5,9,11-12H2,1-2H3,(H,22,27)(H2,21,23,24)
InChIKeyZBCHPELLPQXWIX-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.03
Rot. Bonds9

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

ethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate (PubChem CID 23158770) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is ethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
PubChem CID23158770
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Nameethyl 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)OCC)c3)c2n1
InChIInChI=1S/C20H25N5O4/c1-3-5-9-29-19-23-17(21)16-18(24-19)25(20(27)22-16)12-14-8-6-7-13(10-14)11-15(26)28-4-2/h6-8,10H,3-5,9,11-12H2,1-2H3,(H,22,27)(H2,21,23,24)
InChIKeyZBCHPELLPQXWIX-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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Related Compounds

Azd-8848
CID 11592228
9-Benzyl-2-butoxy-8-hydroxyadenine
CID 9818270
6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25169548
Methyl 2-(3-((6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)methyl)phenyl)acetate
CID 23079483
Methyl{3-[(6-amino-2-methoxyethoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)methyl]phenyl}acetate
CID 23158703
6-Amino-9-benzyl-8-hydroxy-2-pentoxypurine
CID 9862192
6-Amino-9-benzyl-8-hydroxy-2-propoxypurine
CID 9882749
6-Amino-9-benzyl-2-ethoxy-8-hydroxypurine
CID 9903948
Methyl{4-[(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)methyl]phenyl}acetate
CID 9930010
2-Butoxy-8-hydroxy-9-(3-methoxycarbonylbenzyl)adenine
CID 10317115
Methyl{3-[(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)methyl]-4-methoxyphenyl}acetate
CID 11223759
Methyl{5-[(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)methyl]-2-fluorophenyl}acetate
CID 11596538

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate (CID 23158770) is ethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate?
The canonical SMILES for ethyl 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)OCC)c3)c2n1.
What is the InChIKey of ethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate?
The InChIKey is ZBCHPELLPQXWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-3-5-9-29-19-23-17(21)16-18(24-19)25(20(27)22-16)12-14-8-6-7-13(10-14)11-15(26)28-4-2/h6-8,10H,3-5,9,11-12H2,1-2H3,(H,22,27)(H2,21,23,24).
What are the key properties of ethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate?
ethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate 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 ethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate is sourced from PubChem (CID 23158770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).