ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate

C20H27N6O5P — CID 167044524

IUPACethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1
InChIInChI=1S/C20H27N6O5P/c1-3-30-19(28)14(2)25-32(31-11-15-7-5-4-6-8-15)13-29-10-9-26-12-22-16-17(26)23-20(21)24-18(16)27/h4-8,12,14,25H,3,9-11,13H2,1-2H3,(H3,21,23,24,27)/t14-,32?/m0/s1
InChIKeyOKKUANFIDXNFOS-KFKHOZABSA-N
MW462.45 g/mol
LogP1.75
Rot. Bonds12

About ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate

ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate (PubChem CID 167044524) has the molecular formula C20H27N6O5P and a molecular weight of 462.45 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate
PubChem CID167044524
Molecular FormulaC20H27N6O5P
Molecular Weight462.45 g/mol
Exact Mass462.18
IUPAC Nameethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1
InChIInChI=1S/C20H27N6O5P/c1-3-30-19(28)14(2)25-32(31-11-15-7-5-4-6-8-15)13-29-10-9-26-12-22-16-17(26)23-20(21)24-18(16)27/h4-8,12,14,25H,3,9-11,13H2,1-2H3,(H3,21,23,24,27)/t14-,32?/m0/s1
InChIKeyOKKUANFIDXNFOS-KFKHOZABSA-N
XLogP1.75
TPSA146.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphanyl]amino]propanoate
CID 145046102
ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate
CID 177169827
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-amino-9-[2-[[2-oxobutoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145045952
ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-cyanophenyl)methoxy]phosphanyl]amino]acetate
CID 145045885
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-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(propan-2-ylamino)phosphanyl]methoxy]ethyl]-1H-purin-6-one;ethyl formate
CID 145045997
ethane;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphanyl]amino]acetate
CID 145045901
2-amino-9-[2-[[2-methylsulfanylethoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one;2,2-dimethylpropanal
CID 145046107
2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-methylsulfanylethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046036
2-amino-9-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]-1H-purin-6-one
CID 135671403

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate (CID 167044524) is ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate is CCOC(=O)[C@H](C)NP(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate?
The InChIKey is OKKUANFIDXNFOS-KFKHOZABSA-N. The full InChI is InChI=1S/C20H27N6O5P/c1-3-30-19(28)14(2)25-32(31-11-15-7-5-4-6-8-15)13-29-10-9-26-12-22-16-17(26)23-20(21)24-18(16)27/h4-8,12,14,25H,3,9-11,13H2,1-2H3,(H3,21,23,24,27)/t14-,32?/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate?
ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate has a molecular weight of 462.45 g/mol, XLogP of 1.75, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate is sourced from PubChem (CID 167044524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).