ethyl (2S)-2-[[2-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate

C21H31N6O6P — CID 163768579

IUPACethyl (2S)-2-[[2-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(COCCN1C=NC2C(OC)=NC(N)=NC21)OCc1ccccc1
InChIInChI=1S/C21H31N6O6P/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/h5-9,13,15,17-18H,4,10-12,14H2,1-3H3,(H2,22,24)(H,26,29)/t15-,17?,18?,34?/m0/s1
InChIKeyMEMGYJNHFXNCGR-QDJKJHTHSA-N
MW494.49 g/mol
LogP1.32
Rot. Bonds12

About ethyl (2S)-2-[[2-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[2-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate (PubChem CID 163768579) has the molecular formula C21H31N6O6P and a molecular weight of 494.49 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
PubChem CID163768579
Molecular FormulaC21H31N6O6P
Molecular Weight494.49 g/mol
Exact Mass494.20
IUPAC Nameethyl (2S)-2-[[2-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(COCCN1C=NC2C(OC)=NC(N)=NC21)OCc1ccccc1
InChIInChI=1S/C21H31N6O6P/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/h5-9,13,15,17-18H,4,10-12,14H2,1-3H3,(H2,22,24)(H,26,29)/t15-,17?,18?,34?/m0/s1
InChIKeyMEMGYJNHFXNCGR-QDJKJHTHSA-N
XLogP1.32
TPSA149.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 51.32
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'}

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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
ethyl 2-[[2-[2-amino-6-(hydroxymethyl)purin-9-yl]ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
CID 171459500
ethyl (2S)-2-[[phenoxy(phenylmethoxymethyl)phosphoryl]amino]propanoate
CID 131990521
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 (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]amino]propanoate
CID 137014012
S-[2-[[(2R,4R,5R)-5-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 118550516
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
2-(2-amino-6-oxo-5H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid
CID 90429462
benzyl (2S)-2-[[[(5R)-5-(6-amino-4,5-dihydropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 163500042
benzyl (2S)-2-[[[(3S)-3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]hexoxy]-phenoxyphosphoryl]amino]propanoate
CID 166582318

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[2-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate (CID 163768579) is ethyl (2S)-2-[[2-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[2-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[2-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(COCCN1C=NC2C(OC)=NC(N)=NC21)OCc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[2-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate?
The InChIKey is MEMGYJNHFXNCGR-QDJKJHTHSA-N. The full InChI is InChI=1S/C21H31N6O6P/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/h5-9,13,15,17-18H,4,10-12,14H2,1-3H3,(H2,22,24)(H,26,29)/t15-,17?,18?,34?/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate?
ethyl (2S)-2-[[2-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate has a molecular weight of 494.49 g/mol, XLogP of 1.32, 12 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-methoxy-4,5-dihydropurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 163768579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).