methyl 2-[3-[[6-amino-2-(2-methoxyethyl)-8-oxo-7H-purin-9-yl]methyl]-5-methylphenyl]acetate

C19H23N5O4 — CID 23158766

IUPACmethyl 2-[3-[[6-amino-2-(2-methoxyethyl)-8-oxo-7H-purin-9-yl]methyl]-5-methylphenyl]acetate
SMILESCOCCc1nc(N)c2[nH]c(=O)n(Cc3cc(C)cc(CC(=O)OC)c3)c2n1
InChIInChI=1S/C19H23N5O4/c1-11-6-12(9-15(25)28-3)8-13(7-11)10-24-18-16(23-19(24)26)17(20)21-14(22-18)4-5-27-2/h6-8H,4-5,9-10H2,1-3H3,(H,23,26)(H2,20,21,22)
InChIKeyZUXDVDDGZKLRJT-UHFFFAOYSA-N
MW385.42 g/mol
LogP0.96
Rot. Bonds7

About methyl 2-[3-[[6-amino-2-(2-methoxyethyl)-8-oxo-7H-purin-9-yl]methyl]-5-methylphenyl]acetate

methyl 2-[3-[[6-amino-2-(2-methoxyethyl)-8-oxo-7H-purin-9-yl]methyl]-5-methylphenyl]acetate (PubChem CID 23158766) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is methyl 2-[3-[[6-amino-2-(2-methoxyethyl)-8-oxo-7H-purin-9-yl]methyl]-5-methylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[6-amino-2-(2-methoxyethyl)-8-oxo-7H-purin-9-yl]methyl]-5-methylphenyl]acetate
PubChem CID23158766
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Namemethyl 2-[3-[[6-amino-2-(2-methoxyethyl)-8-oxo-7H-purin-9-yl]methyl]-5-methylphenyl]acetate
SMILESCOCCc1nc(N)c2[nH]c(=O)n(Cc3cc(C)cc(CC(=O)OC)c3)c2n1
InChIInChI=1S/C19H23N5O4/c1-11-6-12(9-15(25)28-3)8-13(7-11)10-24-18-16(23-19(24)26)17(20)21-14(22-18)4-5-27-2/h6-8H,4-5,9-10H2,1-3H3,(H,23,26)(H2,20,21,22)
InChIKeyZUXDVDDGZKLRJT-UHFFFAOYSA-N
XLogP0.96
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[3-[[6-amino-2-(2-methoxyethyl)-8-oxo-7H-purin-9-yl]methyl]-5-methylphenyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 23158703
methyl 3-[6-amino-9-[(6-methyl-3-pyridinyl)methyl]-8-oxo-7H-purin-2-yl]propanoate;hydrochloride
CID 172861753
methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 11531154
6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;ethane
CID 143605693
6-amino-9-benzyl-2-butyl-7H-purin-8-one
CID 11779385
[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-methylphosphinic acid
CID 24898727
(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)methylphosphonic acid
CID 11771998
N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane
CID 145310401
6-amino-9-[[4-[[(2-amino-4-pyridinyl)methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 146320067
2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 11604054
6-amino-9-[[4-[(1-aminoethenylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 118428813
methyl 2-[3-[4-[[4-[[6-amino-8-oxo-2-(pyridin-4-ylmethylamino)-7H-purin-9-yl]methyl]phenyl]methyl-methylamino]butoxy]phenyl]acetate
CID 16661679

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[6-amino-2-(2-methoxyethyl)-8-oxo-7H-purin-9-yl]methyl]-5-methylphenyl]acetate?
The IUPAC name of methyl 2-[3-[[6-amino-2-(2-methoxyethyl)-8-oxo-7H-purin-9-yl]methyl]-5-methylphenyl]acetate (CID 23158766) is methyl 2-[3-[[6-amino-2-(2-methoxyethyl)-8-oxo-7H-purin-9-yl]methyl]-5-methylphenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[6-amino-2-(2-methoxyethyl)-8-oxo-7H-purin-9-yl]methyl]-5-methylphenyl]acetate?
The canonical SMILES for methyl 2-[3-[[6-amino-2-(2-methoxyethyl)-8-oxo-7H-purin-9-yl]methyl]-5-methylphenyl]acetate is COCCc1nc(N)c2[nH]c(=O)n(Cc3cc(C)cc(CC(=O)OC)c3)c2n1.
What is the InChIKey of methyl 2-[3-[[6-amino-2-(2-methoxyethyl)-8-oxo-7H-purin-9-yl]methyl]-5-methylphenyl]acetate?
The InChIKey is ZUXDVDDGZKLRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4/c1-11-6-12(9-15(25)28-3)8-13(7-11)10-24-18-16(23-19(24)26)17(20)21-14(22-18)4-5-27-2/h6-8H,4-5,9-10H2,1-3H3,(H,23,26)(H2,20,21,22).
What are the key properties of methyl 2-[3-[[6-amino-2-(2-methoxyethyl)-8-oxo-7H-purin-9-yl]methyl]-5-methylphenyl]acetate?
methyl 2-[3-[[6-amino-2-(2-methoxyethyl)-8-oxo-7H-purin-9-yl]methyl]-5-methylphenyl]acetate has a molecular weight of 385.42 g/mol, XLogP of 0.96, 7 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-(2-methoxyethyl)-8-oxo-7H-purin-9-yl]methyl]-5-methylphenyl]acetate is sourced from PubChem (CID 23158766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).