ethyl 2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate

C35H45N6O10P — CID 70800307

About ethyl 2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate

ethyl 2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate (PubChem CID 70800307) has the molecular formula C35H45N6O10P and a molecular weight of 740.75 g/mol. Its IUPAC name is ethyl 2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate
• PubChem CID: 70800307
• Molecular Formula: C35H45N6O10P
• Molecular Weight: 740.75 g/mol
• Exact Mass: 740.29
• IUPAC Name: ethyl 2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[(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]1O[C@@H](n2cnc3c(OC)nc(C)nc32)[C@@](C)(O)C1O
• InChI: InChI=1S/C35H45N6O10P/c1-6-48-32(43)25(18-23-14-10-8-11-15-23)39-52(46,40-26(33(44)49-7-2)19-24-16-12-9-13-17-24)50-20-27-29(42)35(4,45)34(51-27)41-21-36-28-30(41)37-22(3)38-31(28)47-5/h8-17,21,25-27,29,34,42,45H,6-7,18-20H2,1-5H3,(H2,39,40,46)/t25?,26?,27-,29?,34-,35+,52?/m1/s1
• InChIKey: SVOSXHVSZSIMNQ-CEQUIKEFSA-N
• XLogP: 2.81
• TPSA: 205.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.75
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
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 2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate?

The IUPAC name of ethyl 2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate (CID 70800307) is ethyl 2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate.

What is the SMILES notation for ethyl 2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate?

The canonical SMILES for ethyl 2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[(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]1O[C@@H](n2cnc3c(OC)nc(C)nc32)[C@@](C)(O)C1O.

What is the InChIKey of ethyl 2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate?

The InChIKey is SVOSXHVSZSIMNQ-CEQUIKEFSA-N. The full InChI is InChI=1S/C35H45N6O10P/c1-6-48-32(43)25(18-23-14-10-8-11-15-23)39-52(46,40-26(33(44)49-7-2)19-24-16-12-9-13-17-24)50-20-27-29(42)35(4,45)34(51-27)41-21-36-28-30(41)37-22(3)38-31(28)47-5/h8-17,21,25-27,29,34,42,45H,6-7,18-20H2,1-5H3,(H2,39,40,46)/t25?,26?,27-,29?,34-,35+,52?/m1/s1.

What are the key properties of ethyl 2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate?

ethyl 2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate has a molecular weight of 740.75 g/mol, XLogP of 2.81, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 70800307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).