ethyl 2-[[[(2R,3R)-2-[(2-amino-6-methoxypurin-9-yl)methoxy]-3,4-dihydroxypentoxy]-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate

C34H46N7O10P — CID 118680168

About ethyl 2-[[[(2R,3R)-2-[(2-amino-6-methoxypurin-9-yl)methoxy]-3,4-dihydroxypentoxy]-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate

ethyl 2-[[[(2R,3R)-2-[(2-amino-6-methoxypurin-9-yl)methoxy]-3,4-dihydroxypentoxy]-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate (PubChem CID 118680168) has the molecular formula C34H46N7O10P and a molecular weight of 743.76 g/mol. Its IUPAC name is ethyl 2-[[[(2R,3R)-2-[(2-amino-6-methoxypurin-9-yl)methoxy]-3,4-dihydroxypentoxy]-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[[[(2R,3R)-2-[(2-amino-6-methoxypurin-9-yl)methoxy]-3,4-dihydroxypentoxy]-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate
• PubChem CID: 118680168
• Molecular Formula: C34H46N7O10P
• Molecular Weight: 743.76 g/mol
• Exact Mass: 743.30
• IUPAC Name: ethyl 2-[[[(2R,3R)-2-[(2-amino-6-methoxypurin-9-yl)methoxy]-3,4-dihydroxypentoxy]-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate
• SMILES: CCOC(=O)C(Cc1ccccc1)NP(=O)(NC(Cc1ccccc1)C(=O)OCC)OC[C@@H](OCn1cnc2c(OC)nc(N)nc21)[C@H](O)C(C)O
• InChI: InChI=1S/C34H46N7O10P/c1-5-48-32(44)25(17-23-13-9-7-10-14-23)39-52(46,40-26(33(45)49-6-2)18-24-15-11-8-12-16-24)51-19-27(29(43)22(3)42)50-21-41-20-36-28-30(41)37-34(35)38-31(28)47-4/h7-16,20,22,25-27,29,42-43H,5-6,17-19,21H2,1-4H3,(H2,35,37,38)(H2,39,40,46)/t22?,25?,26?,27-,29-,52?/m1/s1
• InChIKey: WVLINJNNVPTCSH-PTKKXSBDSA-N
• XLogP: 2.15
• TPSA: 231.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.76
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(2R,3R)-2-[(2-amino-6-methoxypurin-9-yl)methoxy]-3,4-dihydroxypentoxy]-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate?

The IUPAC name of ethyl 2-[[[(2R,3R)-2-[(2-amino-6-methoxypurin-9-yl)methoxy]-3,4-dihydroxypentoxy]-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate (CID 118680168) is ethyl 2-[[[(2R,3R)-2-[(2-amino-6-methoxypurin-9-yl)methoxy]-3,4-dihydroxypentoxy]-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate.

What is the SMILES notation for ethyl 2-[[[(2R,3R)-2-[(2-amino-6-methoxypurin-9-yl)methoxy]-3,4-dihydroxypentoxy]-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate?

The canonical SMILES for ethyl 2-[[[(2R,3R)-2-[(2-amino-6-methoxypurin-9-yl)methoxy]-3,4-dihydroxypentoxy]-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NP(=O)(NC(Cc1ccccc1)C(=O)OCC)OC[C@@H](OCn1cnc2c(OC)nc(N)nc21)[C@H](O)C(C)O.

What is the InChIKey of ethyl 2-[[[(2R,3R)-2-[(2-amino-6-methoxypurin-9-yl)methoxy]-3,4-dihydroxypentoxy]-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate?

The InChIKey is WVLINJNNVPTCSH-PTKKXSBDSA-N. The full InChI is InChI=1S/C34H46N7O10P/c1-5-48-32(44)25(17-23-13-9-7-10-14-23)39-52(46,40-26(33(45)49-6-2)18-24-15-11-8-12-16-24)51-19-27(29(43)22(3)42)50-21-41-20-36-28-30(41)37-34(35)38-31(28)47-4/h7-16,20,22,25-27,29,42-43H,5-6,17-19,21H2,1-4H3,(H2,35,37,38)(H2,39,40,46)/t22?,25?,26?,27-,29-,52?/m1/s1.

What are the key properties of ethyl 2-[[[(2R,3R)-2-[(2-amino-6-methoxypurin-9-yl)methoxy]-3,4-dihydroxypentoxy]-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate?

ethyl 2-[[[(2R,3R)-2-[(2-amino-6-methoxypurin-9-yl)methoxy]-3,4-dihydroxypentoxy]-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate has a molecular weight of 743.76 g/mol, XLogP of 2.15, 21 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[(2R,3R)-2-[(2-amino-6-methoxypurin-9-yl)methoxy]-3,4-dihydroxypentoxy]-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 118680168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).