2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one

C17H22N5O4P — CID 136953532

IUPAC2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCc1ccc(COP(C)(=O)COCCn2cnc3c(=O)[nH]c(N)nc32)cc1
InChIInChI=1S/C17H22N5O4P/c1-12-3-5-13(6-4-12)9-26-27(2,24)11-25-8-7-22-10-19-14-15(22)20-17(18)21-16(14)23/h3-6,10H,7-9,11H2,1-2H3,(H3,18,20,21,23)
InChIKeySSDYIEZDYQQOKI-UHFFFAOYSA-N
MW391.37 g/mol
LogP2.11
Rot. Bonds8

About 2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 136953532) has the molecular formula C17H22N5O4P and a molecular weight of 391.37 g/mol. Its IUPAC name is 2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID136953532
Molecular FormulaC17H22N5O4P
Molecular Weight391.37 g/mol
Exact Mass391.14
IUPAC Name2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCc1ccc(COP(C)(=O)COCCn2cnc3c(=O)[nH]c(N)nc32)cc1
InChIInChI=1S/C17H22N5O4P/c1-12-3-5-13(6-4-12)9-26-27(2,24)11-25-8-7-22-10-19-14-15(22)20-17(18)21-16(14)23/h3-6,10H,7-9,11H2,1-2H3,(H3,18,20,21,23)
InChIKeySSDYIEZDYQQOKI-UHFFFAOYSA-N
XLogP2.11
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953538
2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 161463295
2-amino-9-[2-[[(4-methylphenyl)methoxy-[[5-(4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 137014441
ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]amino]propanoate
CID 137014103
2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953547
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate
CID 137014083
2-amino-9-[2-[[(5-cyclopentyl-2-oxo-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953898
2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-methylsulfanylethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046036
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid
CID 137014446
2-amino-9-[2-[[[5-(3-fluoro-4-methoxyphenyl)-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 137301243
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid
CID 136953841
2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(4-fluorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 163476567

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 136953532) is 2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is Cc1ccc(COP(C)(=O)COCCn2cnc3c(=O)[nH]c(N)nc32)cc1.
What is the InChIKey of 2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is SSDYIEZDYQQOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N5O4P/c1-12-3-5-13(6-4-12)9-26-27(2,24)11-25-8-7-22-10-19-14-15(22)20-17(18)21-16(14)23/h3-6,10H,7-9,11H2,1-2H3,(H3,18,20,21,23).
What are the key properties of 2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 391.37 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).