ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H32N7O8P — CID 66576041

About ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 66576041) has the molecular formula C25H32N7O8P and a molecular weight of 589.55 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 66576041
• Molecular Formula: C25H32N7O8P
• Molecular Weight: 589.55 g/mol
• Exact Mass: 589.20
• IUPAC Name: ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(OCC)nc(N)nc32)[C@](C)(C#N)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C25H32N7O8P/c1-5-36-21-18-20(29-24(27)30-21)32(14-28-18)23-25(4,13-26)19(33)17(39-23)12-38-41(35,31-15(3)22(34)37-6-2)40-16-10-8-7-9-11-16/h7-11,14-15,17,19,23,33H,5-6,12H2,1-4H3,(H,31,35)(H2,27,29,30)/t15-,17+,19+,23+,25+,41?/m0/s1
• InChIKey: WJMWWSJLJODDOC-ONAIKPJWSA-N
• XLogP: 2.34
• TPSA: 205.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.55
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 66576041) is ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(OCC)nc(N)nc32)[C@](C)(C#N)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is WJMWWSJLJODDOC-ONAIKPJWSA-N. The full InChI is InChI=1S/C25H32N7O8P/c1-5-36-21-18-20(29-24(27)30-21)32(14-28-18)23-25(4,13-26)19(33)17(39-23)12-38-41(35,31-15(3)22(34)37-6-2)40-16-10-8-7-9-11-16/h7-11,14-15,17,19,23,33H,5-6,12H2,1-4H3,(H,31,35)(H2,27,29,30)/t15-,17+,19+,23+,25+,41?/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 589.55 g/mol, XLogP of 2.34, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 66576041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).