propan-2-yl 2-[[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate

C36H48N7O10P — CID 58455345

About propan-2-yl 2-[[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate

propan-2-yl 2-[[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate (PubChem CID 58455345) has the molecular formula C36H48N7O10P and a molecular weight of 769.79 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate
• PubChem CID: 58455345
• Molecular Formula: C36H48N7O10P
• Molecular Weight: 769.79 g/mol
• Exact Mass: 769.32
• IUPAC Name: propan-2-yl 2-[[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate
• SMILES: COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(NC(Cc2ccccc2)C(=O)OC(C)C)NC(Cc2ccccc2)C(=O)OC(C)C)[C@H](O)C1(C)O
• InChI: InChI=1S/C36H48N7O10P/c1-21(2)51-32(45)25(17-23-13-9-7-10-14-23)41-54(48,42-26(33(46)52-22(3)4)18-24-15-11-8-12-16-24)50-19-27-29(44)36(5,47)34(53-27)43-20-38-28-30(43)39-35(37)40-31(28)49-6/h7-16,20-22,25-27,29,34,44,47H,17-19H2,1-6H3,(H2,37,39,40)(H2,41,42,48)/t25?,26?,27-,29+,34-,36?,54?/m1/s1
• InChIKey: CIHJWWLZBLIEEO-FWNOYYBXSA-N
• XLogP: 2.86
• TPSA: 231.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.79
LogP ≤ 5	2.86
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 propan-2-yl 2-[[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate?

The IUPAC name of propan-2-yl 2-[[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate (CID 58455345) is propan-2-yl 2-[[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate.

What is the SMILES notation for propan-2-yl 2-[[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate?

The canonical SMILES for propan-2-yl 2-[[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(NC(Cc2ccccc2)C(=O)OC(C)C)NC(Cc2ccccc2)C(=O)OC(C)C)[C@H](O)C1(C)O.

What is the InChIKey of propan-2-yl 2-[[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate?

The InChIKey is CIHJWWLZBLIEEO-FWNOYYBXSA-N. The full InChI is InChI=1S/C36H48N7O10P/c1-21(2)51-32(45)25(17-23-13-9-7-10-14-23)41-54(48,42-26(33(46)52-22(3)4)18-24-15-11-8-12-16-24)50-19-27-29(44)36(5,47)34(53-27)43-20-38-28-30(43)39-35(37)40-31(28)49-6/h7-16,20-22,25-27,29,34,44,47H,17-19H2,1-6H3,(H2,37,39,40)(H2,41,42,48)/t25?,26?,27-,29+,34-,36?,54?/m1/s1.

What are the key properties of propan-2-yl 2-[[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate?

propan-2-yl 2-[[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate has a molecular weight of 769.79 g/mol, XLogP of 2.86, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 58455345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).