2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one

C15H19N6O4P — CID 136953538

IUPAC2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccnc1
InChIInChI=1S/C15H19N6O4P/c1-26(23,25-8-11-3-2-4-17-7-11)10-24-6-5-21-9-18-12-13(21)19-15(16)20-14(12)22/h2-4,7,9H,5-6,8,10H2,1H3,(H3,16,19,20,22)
InChIKeyJNYOQDMOELZXDR-UHFFFAOYSA-N
MW378.33 g/mol
LogP1.20
Rot. Bonds8

About 2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 136953538) has the molecular formula C15H19N6O4P and a molecular weight of 378.33 g/mol. Its IUPAC name is 2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID136953538
Molecular FormulaC15H19N6O4P
Molecular Weight378.33 g/mol
Exact Mass378.12
IUPAC Name2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccnc1
InChIInChI=1S/C15H19N6O4P/c1-26(23,25-8-11-3-2-4-17-7-11)10-24-6-5-21-9-18-12-13(21)19-15(16)20-14(12)22/h2-4,7,9H,5-6,8,10H2,1H3,(H3,16,19,20,22)
InChIKeyJNYOQDMOELZXDR-UHFFFAOYSA-N
XLogP1.20
TPSA138.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953532
2-amino-9-(2-pyridin-3-ylethyl)-1H-purin-6-one
CID 136934425
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-(2-methoxyethoxy)phosphinic acid
CID 136953841
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-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid
CID 137014446
2-amino-9-[2-[2-[phenacyloxy(phenylmethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953845
2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 159692408
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methoxyphosphoryl] dimethyl phosphate
CID 143349879
2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953834
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2-iodoethanethioate
CID 149375302
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(methoxy)phosphoryl]oxyphosphinic acid
CID 136638197

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 136953538) is 2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is CP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccnc1.
What is the InChIKey of 2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is JNYOQDMOELZXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N6O4P/c1-26(23,25-8-11-3-2-4-17-7-11)10-24-6-5-21-9-18-12-13(21)19-15(16)20-14(12)22/h2-4,7,9H,5-6,8,10H2,1H3,(H3,16,19,20,22).
What are the key properties of 2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 378.33 g/mol, XLogP of 1.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[methyl(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).