ethyl (2S)-2-[[[(2R,4R)-4-(2-amino-6-methoxypurin-9-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C21H27N6O8P — CID 57345285

About ethyl (2S)-2-[[[(2R,4R)-4-(2-amino-6-methoxypurin-9-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2R,4R)-4-(2-amino-6-methoxypurin-9-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 57345285) has the molecular formula C21H27N6O8P and a molecular weight of 522.46 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,4R)-4-(2-amino-6-methoxypurin-9-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,4R)-4-(2-amino-6-methoxypurin-9-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 57345285
• Molecular Formula: C21H27N6O8P
• Molecular Weight: 522.46 g/mol
• Exact Mass: 522.16
• IUPAC Name: ethyl (2S)-2-[[[(2R,4R)-4-(2-amino-6-methoxypurin-9-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(OC[C@@H]1OC[C@H](n2cnc3c(OC)nc(N)nc32)O1)Oc1ccccc1
• InChI: InChI=1S/C21H27N6O8P/c1-4-31-20(28)13(2)26-36(29,35-14-8-6-5-7-9-14)33-11-16-32-10-15(34-16)27-12-23-17-18(27)24-21(22)25-19(17)30-3/h5-9,12-13,15-16H,4,10-11H2,1-3H3,(H,26,29)(H2,22,24,25)/t13-,15+,16+,36?/m0/s1
• InChIKey: BXKIDELGUHDBHT-ITESKNJQSA-N
• XLogP: 2.03
• TPSA: 171.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.46
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,4R)-4-(2-amino-6-methoxypurin-9-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,4R)-4-(2-amino-6-methoxypurin-9-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 57345285) is ethyl (2S)-2-[[[(2R,4R)-4-(2-amino-6-methoxypurin-9-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2R,4R)-4-(2-amino-6-methoxypurin-9-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[(2R,4R)-4-(2-amino-6-methoxypurin-9-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(OC[C@@H]1OC[C@H](n2cnc3c(OC)nc(N)nc32)O1)Oc1ccccc1.

What is the InChIKey of ethyl (2S)-2-[[[(2R,4R)-4-(2-amino-6-methoxypurin-9-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is BXKIDELGUHDBHT-ITESKNJQSA-N. The full InChI is InChI=1S/C21H27N6O8P/c1-4-31-20(28)13(2)26-36(29,35-14-8-6-5-7-9-14)33-11-16-32-10-15(34-16)27-12-23-17-18(27)24-21(22)25-19(17)30-3/h5-9,12-13,15-16H,4,10-11H2,1-3H3,(H,26,29)(H2,22,24,25)/t13-,15+,16+,36?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(2R,4R)-4-(2-amino-6-methoxypurin-9-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

ethyl (2S)-2-[[[(2R,4R)-4-(2-amino-6-methoxypurin-9-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 522.46 g/mol, XLogP of 2.03, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R,4R)-4-(2-amino-6-methoxypurin-9-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 57345285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).