ethyl 2-[[2-[2-amino-6-(hydroxymethyl)purin-9-yl]ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate

C21H29N6O6P — CID 171459500

IUPACethyl 2-[[2-[2-amino-6-(hydroxymethyl)purin-9-yl]ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)C(C)N[P@](=O)(COCCn1cnc2c(CO)nc(N)nc21)OCc1ccccc1
InChIInChI=1S/C21H29N6O6P/c1-3-32-20(29)15(2)26-34(30,33-12-16-7-5-4-6-8-16)14-31-10-9-27-13-23-18-17(11-28)24-21(22)25-19(18)27/h4-8,13,15,28H,3,9-12,14H2,1-2H3,(H,26,30)(H2,22,24,25)/t15?,34-/m0/s1
InChIKeyLLPUYIXPIKFNDU-MZINZRKNSA-N
MW492.47 g/mol
LogP1.83
Rot. Bonds13

About ethyl 2-[[2-[2-amino-6-(hydroxymethyl)purin-9-yl]ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate

ethyl 2-[[2-[2-amino-6-(hydroxymethyl)purin-9-yl]ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate (PubChem CID 171459500) has the molecular formula C21H29N6O6P and a molecular weight of 492.47 g/mol. Its IUPAC name is ethyl 2-[[2-[2-amino-6-(hydroxymethyl)purin-9-yl]ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-amino-6-(hydroxymethyl)purin-9-yl]ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
PubChem CID171459500
Molecular FormulaC21H29N6O6P
Molecular Weight492.47 g/mol
Exact Mass492.19
IUPAC Nameethyl 2-[[2-[2-amino-6-(hydroxymethyl)purin-9-yl]ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)C(C)N[P@](=O)(COCCn1cnc2c(CO)nc(N)nc21)OCc1ccccc1
InChIInChI=1S/C21H29N6O6P/c1-3-32-20(29)15(2)26-34(30,33-12-16-7-5-4-6-8-16)14-31-10-9-27-13-23-18-17(11-28)24-21(22)25-19(18)27/h4-8,13,15,28H,3,9-12,14H2,1-2H3,(H,26,30)(H2,22,24,25)/t15?,34-/m0/s1
InChIKeyLLPUYIXPIKFNDU-MZINZRKNSA-N
XLogP1.83
TPSA163.71 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.47
LogP ≤ 51.83
H-Bond Donors ≤ 53
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 2-[[2-[2-amino-6-(hydroxymethyl)purin-9-yl]ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
CID 134182935
ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
CID 170738027
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
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
ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]amino]propanoate
CID 137014012
ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate
CID 177169827
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 (2S)-2-[[2-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
CID 163768579
2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methylphosphinic acid;9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]-6-methoxypurin-2-amine
CID 160868861
(2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid
CID 67522938
2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 157173872

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-amino-6-(hydroxymethyl)purin-9-yl]ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate?
The IUPAC name of ethyl 2-[[2-[2-amino-6-(hydroxymethyl)purin-9-yl]ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate (CID 171459500) is ethyl 2-[[2-[2-amino-6-(hydroxymethyl)purin-9-yl]ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[2-[2-amino-6-(hydroxymethyl)purin-9-yl]ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate?
The canonical SMILES for ethyl 2-[[2-[2-amino-6-(hydroxymethyl)purin-9-yl]ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate is CCOC(=O)C(C)N[P@](=O)(COCCn1cnc2c(CO)nc(N)nc21)OCc1ccccc1.
What is the InChIKey of ethyl 2-[[2-[2-amino-6-(hydroxymethyl)purin-9-yl]ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate?
The InChIKey is LLPUYIXPIKFNDU-MZINZRKNSA-N. The full InChI is InChI=1S/C21H29N6O6P/c1-3-32-20(29)15(2)26-34(30,33-12-16-7-5-4-6-8-16)14-31-10-9-27-13-23-18-17(11-28)24-21(22)25-19(18)27/h4-8,13,15,28H,3,9-12,14H2,1-2H3,(H,26,30)(H2,22,24,25)/t15?,34-/m0/s1.
What are the key properties of ethyl 2-[[2-[2-amino-6-(hydroxymethyl)purin-9-yl]ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate?
ethyl 2-[[2-[2-amino-6-(hydroxymethyl)purin-9-yl]ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate has a molecular weight of 492.47 g/mol, XLogP of 1.83, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-amino-6-(hydroxymethyl)purin-9-yl]ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 171459500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).