2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl 2-methylpropanoate

C43H61N11O13P2 — CID 158579647

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

2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl 2-methylpropanoate (PubChem CID 158579647) has the molecular formula C43H61N11O13P2 and a molecular weight of 1001.97 g/mol. Its IUPAC name is 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl 2-methylpropanoate.

Molecular Properties

• Compound Name: 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl 2-methylpropanoate
• PubChem CID: 158579647
• Molecular Formula: C43H61N11O13P2
• Molecular Weight: 1001.97 g/mol
• Exact Mass: 1001.39
• IUPAC Name: 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl 2-methylpropanoate
• SMILES: CCOC(=O)C(C)C.CCOC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(OC)nc(N)nc21)OCc1ccccc1.COc1nc(N)nc2c1ncn2CCOCP(=O)(O)OCc1ccccc1
• InChI: InChI=1S/C21H29N6O6P.C16H20N5O5P.C6H12O2/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;1-24-15-13-14(19-16(17)20-15)21(10-18-13)7-8-25-11-27(22,23)26-9-12-5-3-2-4-6-12;1-4-8-6(7)5(2)3/h5-9,13,15H,4,10-12,14H2,1-3H3,(H,26,29)(H2,22,24,25);2-6,10H,7-9,11H2,1H3,(H,22,23)(H2,17,19,20);5H,4H2,1-3H3/t15-,34?;;/m0../s1
• InChIKey: HTCBFBACVWTUDZ-MTMPGLMMSA-N
• XLogP: 5.34
• TPSA: 313.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.97
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl 2-methylpropanoate?

The IUPAC name of 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl 2-methylpropanoate (CID 158579647) is 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl 2-methylpropanoate.

What is the SMILES notation for 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl 2-methylpropanoate?

The canonical SMILES for 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl 2-methylpropanoate is CCOC(=O)C(C)C.CCOC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(OC)nc(N)nc21)OCc1ccccc1.COc1nc(N)nc2c1ncn2CCOCP(=O)(O)OCc1ccccc1.

What is the InChIKey of 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl 2-methylpropanoate?

The InChIKey is HTCBFBACVWTUDZ-MTMPGLMMSA-N. The full InChI is InChI=1S/C21H29N6O6P.C16H20N5O5P.C6H12O2/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;1-24-15-13-14(19-16(17)20-15)21(10-18-13)7-8-25-11-27(22,23)26-9-12-5-3-2-4-6-12;1-4-8-6(7)5(2)3/h5-9,13,15H,4,10-12,14H2,1-3H3,(H,26,29)(H2,22,24,25);2-6,10H,7-9,11H2,1H3,(H,22,23)(H2,17,19,20);5H,4H2,1-3H3/t15-,34?;;/m0../s1.

What are the key properties of 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl 2-methylpropanoate?

2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl 2-methylpropanoate has a molecular weight of 1001.97 g/mol, XLogP of 5.34, 24 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl 2-methylpropanoate is sourced from PubChem (CID 158579647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).