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

C40H57ClN12O13P2 — CID 161495550

About 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

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 (PubChem CID 161495550) has the molecular formula C40H57ClN12O13P2 and a molecular weight of 1011.37 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161495550
• Molecular Formula: C40H57ClN12O13P2
• Molecular Weight: 1011.37 g/mol
• Exact Mass: 1010.33
• IUPAC Name: 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
• SMILES: CCOC(=O)[C@H](C)Cl.CCOC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.N.Nc1nc2c(ncn2CCOCP(=O)(O)OCc2ccccc2)c(=O)[nH]1
• InChI: InChI=1S/C20H27N6O6P.C15H18N5O5P.C5H9ClO2.H3N/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;1-3-8-5(7)4(2)6;/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);4H,3H2,1-2H3;1H3/t14-,33?;;4-;/m0.0./s1
• InChIKey: OPJRBFPRGJOTKJ-SBUDSFFRSA-N
• XLogP: 4.04
• TPSA: 370.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.37
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)[C@H](C)Cl.CCOC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.N.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;azane;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl (2S)-2-chloropropanoate?

The InChIKey is OPJRBFPRGJOTKJ-SBUDSFFRSA-N. The full InChI is InChI=1S/C20H27N6O6P.C15H18N5O5P.C5H9ClO2.H3N/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;1-3-8-5(7)4(2)6;/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);4H,3H2,1-2H3;1H3/t14-,33?;;4-;/m0.0./s1.

What are the key properties of 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?

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 has a molecular weight of 1011.37 g/mol, XLogP of 4.04, 22 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 161495550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).