ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate

C21H29N6O5P — CID 177169827

IUPACethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate
SMILESCCOC(=O)[C@@H](C)N[P@](COCCn1cnc2c(OC)nc(N)nc21)OCc1ccccc1
InChIInChI=1S/C21H29N6O5P/c1-4-31-20(28)15(2)26-33(32-12-16-8-6-5-7-9-16)14-30-11-10-27-13-23-17-18(27)24-21(22)25-19(17)29-3/h5-9,13,15,26H,4,10-12,14H2,1-3H3,(H2,22,24,25)/t15-,33+/m1/s1
InChIKeyGISFDTGYZJOSKF-CAROCFPZSA-N
MW476.47 g/mol
LogP2.46
Rot. Bonds13

About ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate

ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate (PubChem CID 177169827) has the molecular formula C21H29N6O5P and a molecular weight of 476.47 g/mol. Its IUPAC name is ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate
PubChem CID177169827
Molecular FormulaC21H29N6O5P
Molecular Weight476.47 g/mol
Exact Mass476.19
IUPAC Nameethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate
SMILESCCOC(=O)[C@@H](C)N[P@](COCCn1cnc2c(OC)nc(N)nc21)OCc1ccccc1
InChIInChI=1S/C21H29N6O5P/c1-4-31-20(28)15(2)26-33(32-12-16-8-6-5-7-9-16)14-30-11-10-27-13-23-17-18(27)24-21(22)25-19(17)29-3/h5-9,13,15,26H,4,10-12,14H2,1-3H3,(H2,22,24,25)/t15-,33+/m1/s1
InChIKeyGISFDTGYZJOSKF-CAROCFPZSA-N
XLogP2.46
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.47
LogP ≤ 52.46
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 (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate
CID 167044524
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
ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphanyl]amino]propanoate
CID 145046102
ethyl 2-[[2-[2-amino-6-(hydroxymethyl)purin-9-yl]ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
CID 171459500
6-methoxy-9-[2-(phenylmethoxyphosphanylmethoxy)ethyl]purin-2-amine
CID 177172491
2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methylphosphinic acid;9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]-6-methoxypurin-2-amine
CID 160868861
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
methyl 2-(2-amino-6-phenylmethoxypurin-9-yl)acetate
CID 10425718
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
(2S)-1-(2-amino-6-phenylmethoxypurin-9-yl)-3-methoxypropan-2-ol
CID 67451064
ethyl 2-[[[(2R,3R)-2-[(2-amino-6-methoxypurin-9-yl)methoxy]-3,4-dihydroxypentoxy]-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate
CID 118680168

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate?
The IUPAC name of ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate (CID 177169827) is ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate.
What is the SMILES notation for ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate?
The canonical SMILES for ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate is CCOC(=O)[C@@H](C)N[P@](COCCn1cnc2c(OC)nc(N)nc21)OCc1ccccc1.
What is the InChIKey of ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate?
The InChIKey is GISFDTGYZJOSKF-CAROCFPZSA-N. The full InChI is InChI=1S/C21H29N6O5P/c1-4-31-20(28)15(2)26-33(32-12-16-8-6-5-7-9-16)14-30-11-10-27-13-23-17-18(27)24-21(22)25-19(17)29-3/h5-9,13,15,26H,4,10-12,14H2,1-3H3,(H2,22,24,25)/t15-,33+/m1/s1.
What are the key properties of ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate?
ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate has a molecular weight of 476.47 g/mol, XLogP of 2.46, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate is sourced from PubChem (CID 177169827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).