propan-2-yl (2R)-2-[[[(2S,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C26H36N7O6P — CID 166711841

About propan-2-yl (2R)-2-[[[(2S,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2S,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 166711841) has the molecular formula C26H36N7O6P and a molecular weight of 573.59 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2S,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2S,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 166711841
• Molecular Formula: C26H36N7O6P
• Molecular Weight: 573.59 g/mol
• Exact Mass: 573.25
• IUPAC Name: propan-2-yl (2R)-2-[[[(2S,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@@H](C)N[P@](=O)(OC[C@@H]1CC[C@H](n2cnc3c(N(C)C4CC4)nc(N)nc32)O1)Oc1ccccc1
• InChI: InChI=1S/C26H36N7O6P/c1-16(2)37-25(34)17(3)31-40(35,39-19-8-6-5-7-9-19)36-14-20-12-13-21(38-20)33-15-28-22-23(32(4)18-10-11-18)29-26(27)30-24(22)33/h5-9,15-18,20-21H,10-14H2,1-4H3,(H,31,35)(H2,27,29,30)/t17-,20+,21-,40+/m1/s1
• InChIKey: CXDLRJWLSNOHCZ-QFGRCYLQSA-N
• XLogP: 3.82
• TPSA: 155.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.59
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(2S,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2S,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 166711841) is propan-2-yl (2R)-2-[[[(2S,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(2S,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2S,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@@H](C)N[P@](=O)(OC[C@@H]1CC[C@H](n2cnc3c(N(C)C4CC4)nc(N)nc32)O1)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2R)-2-[[[(2S,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is CXDLRJWLSNOHCZ-QFGRCYLQSA-N. The full InChI is InChI=1S/C26H36N7O6P/c1-16(2)37-25(34)17(3)31-40(35,39-19-8-6-5-7-9-19)36-14-20-12-13-21(38-20)33-15-28-22-23(32(4)18-10-11-18)29-26(27)30-24(22)33/h5-9,15-18,20-21H,10-14H2,1-4H3,(H,31,35)(H2,27,29,30)/t17-,20+,21-,40+/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(2S,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[[(2S,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 573.59 g/mol, XLogP of 3.82, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2S,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166711841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).