2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl 2-methylpropanoate

C41H57N11O13P2 — CID 158345589

IUPAC2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl 2-methylpropanoate
SMILESCCOC(=O)C(C)C.CCOC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.Nc1nc2c(ncn2CCOCP(=O)(O)OCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C20H27N6O6P.C15H18N5O5P.C6H12O2/c1-3-31-19(28)14(2)25-33(29,32-11-15-7-5-4-6-8-15)13-30-10-9-26-12-22-16-17(26)23-20(21)24-18(16)27;16-15-18-13-12(14(21)19-15)17-9-20(13)6-7-24-10-26(22,23)25-8-11-4-2-1-3-5-11;1-4-8-6(7)5(2)3/h4-8,12,14H,3,9-11,13H2,1-2H3,(H,25,29)(H3,21,23,24,27);1-5,9H,6-8,10H2,(H,22,23)(H3,16,18,19,21);5H,4H2,1-3H3/t14-,33?;;/m0../s1
InChIKeyGRRRDCNUZWZJNZ-RMKQSSDBSA-N
MW973.92 g/mol
LogP3.91
Rot. Bonds22

About 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl 2-methylpropanoate

2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl 2-methylpropanoate (PubChem CID 158345589) has the molecular formula C41H57N11O13P2 and a molecular weight of 973.92 g/mol. Its IUPAC name is 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl 2-methylpropanoate
PubChem CID158345589
Molecular FormulaC41H57N11O13P2
Molecular Weight973.92 g/mol
Exact Mass973.36
IUPAC Name2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl 2-methylpropanoate
SMILESCCOC(=O)C(C)C.CCOC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.Nc1nc2c(ncn2CCOCP(=O)(O)OCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C20H27N6O6P.C15H18N5O5P.C6H12O2/c1-3-31-19(28)14(2)25-33(29,32-11-15-7-5-4-6-8-15)13-30-10-9-26-12-22-16-17(26)23-20(21)24-18(16)27;16-15-18-13-12(14(21)19-15)17-9-20(13)6-7-24-10-26(22,23)25-8-11-4-2-1-3-5-11;1-4-8-6(7)5(2)3/h4-8,12,14H,3,9-11,13H2,1-2H3,(H,25,29)(H3,21,23,24,27);1-5,9H,6-8,10H2,(H,22,23)(H3,16,18,19,21);5H,4H2,1-3H3/t14-,33?;;/m0../s1
InChIKeyGRRRDCNUZWZJNZ-RMKQSSDBSA-N
XLogP3.91
TPSA335.10 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.92
LogP ≤ 53.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl 2-methylpropanoate?
The IUPAC name of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl 2-methylpropanoate (CID 158345589) is 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl 2-methylpropanoate.
What is the SMILES notation for 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl 2-methylpropanoate?
The canonical SMILES for 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl 2-methylpropanoate is CCOC(=O)C(C)C.CCOC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.Nc1nc2c(ncn2CCOCP(=O)(O)OCc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl 2-methylpropanoate?
The InChIKey is GRRRDCNUZWZJNZ-RMKQSSDBSA-N. The full InChI is InChI=1S/C20H27N6O6P.C15H18N5O5P.C6H12O2/c1-3-31-19(28)14(2)25-33(29,32-11-15-7-5-4-6-8-15)13-30-10-9-26-12-22-16-17(26)23-20(21)24-18(16)27;16-15-18-13-12(14(21)19-15)17-9-20(13)6-7-24-10-26(22,23)25-8-11-4-2-1-3-5-11;1-4-8-6(7)5(2)3/h4-8,12,14H,3,9-11,13H2,1-2H3,(H,25,29)(H3,21,23,24,27);1-5,9H,6-8,10H2,(H,22,23)(H3,16,18,19,21);5H,4H2,1-3H3/t14-,33?;;/m0../s1.
What are the key properties of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl 2-methylpropanoate?
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl 2-methylpropanoate has a molecular weight of 973.92 g/mol, XLogP of 3.91, 22 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl 2-methylpropanoate is sourced from PubChem (CID 158345589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).