ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate

C21H29N6O6P — CID 170738027

IUPACethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)N[P@](=O)(COCCn1cnc2c(OC)nc(N)nc21)OCc1ccccc1
InChIInChI=1S/C21H29N6O6P/c1-4-32-20(28)15(2)26-34(29,33-12-16-8-6-5-7-9-16)14-31-11-10-27-13-23-17-18(27)24-21(22)25-19(17)30-3/h5-9,13,15H,4,10-12,14H2,1-3H3,(H,26,29)(H2,22,24,25)/t15-,34-/m0/s1
InChIKeyKPMZIODFDFHILT-GSUGNZJGSA-N
MW492.47 g/mol
LogP2.34
Rot. Bonds13

About ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate (PubChem CID 170738027) has the molecular formula C21H29N6O6P and a molecular weight of 492.47 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
PubChem CID170738027
Molecular FormulaC21H29N6O6P
Molecular Weight492.47 g/mol
Exact Mass492.19
IUPAC Nameethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)N[P@](=O)(COCCn1cnc2c(OC)nc(N)nc21)OCc1ccccc1
InChIInChI=1S/C21H29N6O6P/c1-4-32-20(28)15(2)26-34(29,33-12-16-8-6-5-7-9-16)14-31-11-10-27-13-23-17-18(27)24-21(22)25-19(17)30-3/h5-9,13,15H,4,10-12,14H2,1-3H3,(H,26,29)(H2,22,24,25)/t15-,34-/m0/s1
InChIKeyKPMZIODFDFHILT-GSUGNZJGSA-N
XLogP2.34
TPSA152.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.47
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
CID 134182935
ethyl 2-[[2-[2-amino-6-(hydroxymethyl)purin-9-yl]ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
CID 171459500
ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate
CID 177169827
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;azane;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl (2S)-2-chloropropanoate
CID 161495550
ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]amino]propanoate
CID 137014103
2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methylphosphinic acid;9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]-6-methoxypurin-2-amine
CID 160868861
ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]amino]propanoate
CID 137014012
2-(2-amino-6-propoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate
CID 159087368
ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 137033651
6-methoxy-9-[2-(phenylmethoxyphosphanylmethoxy)ethyl]purin-2-amine
CID 177172491
ethyl (2S)-2-[[2-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
CID 163768579
ethyl (2S)-2-[[[(2R,4R)-4-(2-amino-6-methoxypurin-9-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 57345285

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate (CID 170738027) is ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)N[P@](=O)(COCCn1cnc2c(OC)nc(N)nc21)OCc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate?
The InChIKey is KPMZIODFDFHILT-GSUGNZJGSA-N. The full InChI is InChI=1S/C21H29N6O6P/c1-4-32-20(28)15(2)26-34(29,33-12-16-8-6-5-7-9-16)14-31-11-10-27-13-23-17-18(27)24-21(22)25-19(17)30-3/h5-9,13,15H,4,10-12,14H2,1-3H3,(H,26,29)(H2,22,24,25)/t15-,34-/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate?
ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate has a molecular weight of 492.47 g/mol, XLogP of 2.34, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 170738027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).