[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-3-[[(2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]oxolan-2-yl]methoxy-methylphosphinic acid

C34H51N8O10P — CID 121442691

About [(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-3-[[(2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]oxolan-2-yl]methoxy-methylphosphinic acid

[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-3-[[(2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]oxolan-2-yl]methoxy-methylphosphinic acid (PubChem CID 121442691) has the molecular formula C34H51N8O10P and a molecular weight of 762.80 g/mol. Its IUPAC name is [(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-3-[[(2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]oxolan-2-yl]methoxy-methylphosphinic acid.

Molecular Properties

• Compound Name: [(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-3-[[(2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]oxolan-2-yl]methoxy-methylphosphinic acid
• PubChem CID: 121442691
• Molecular Formula: C34H51N8O10P
• Molecular Weight: 762.80 g/mol
• Exact Mass: 762.35
• IUPAC Name: [(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-3-[[(2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]oxolan-2-yl]methoxy-methylphosphinic acid
• SMILES: CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC1[C@@H](COP(C)(=O)O)O[C@@H](n2cnc3c(N(C)C)ncnc32)[C@H]1O
• InChI: InChI=1S/C34H51N8O10P/c1-9-10-11-22(39-33(46)52-34(2,3)4)30(44)38-23(16-20-12-14-21(49-7)15-13-20)31(45)40-25-24(17-50-53(8,47)48)51-32(27(25)43)42-19-37-26-28(41(5)6)35-18-36-29(26)42/h12-15,18-19,22-25,27,32,43H,9-11,16-17H2,1-8H3,(H,38,44)(H,39,46)(H,40,45)(H,47,48)/t22-,23+,24-,25?,27+,32-/m1/s1
• InChIKey: SOTMSTGDJSIOAW-WNTGHIIVSA-N
• XLogP: 2.29
• TPSA: 228.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.80
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	5
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 [(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-3-[[(2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]oxolan-2-yl]methoxy-methylphosphinic acid?

The IUPAC name of [(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-3-[[(2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]oxolan-2-yl]methoxy-methylphosphinic acid (CID 121442691) is [(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-3-[[(2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]oxolan-2-yl]methoxy-methylphosphinic acid.

What is the SMILES notation for [(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-3-[[(2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]oxolan-2-yl]methoxy-methylphosphinic acid?

The canonical SMILES for [(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-3-[[(2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]oxolan-2-yl]methoxy-methylphosphinic acid is CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC1[C@@H](COP(C)(=O)O)O[C@@H](n2cnc3c(N(C)C)ncnc32)[C@H]1O.

What is the InChIKey of [(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-3-[[(2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]oxolan-2-yl]methoxy-methylphosphinic acid?

The InChIKey is SOTMSTGDJSIOAW-WNTGHIIVSA-N. The full InChI is InChI=1S/C34H51N8O10P/c1-9-10-11-22(39-33(46)52-34(2,3)4)30(44)38-23(16-20-12-14-21(49-7)15-13-20)31(45)40-25-24(17-50-53(8,47)48)51-32(27(25)43)42-19-37-26-28(41(5)6)35-18-36-29(26)42/h12-15,18-19,22-25,27,32,43H,9-11,16-17H2,1-8H3,(H,38,44)(H,39,46)(H,40,45)(H,47,48)/t22-,23+,24-,25?,27+,32-/m1/s1.

What are the key properties of [(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-3-[[(2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]oxolan-2-yl]methoxy-methylphosphinic acid?

[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-3-[[(2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]oxolan-2-yl]methoxy-methylphosphinic acid has a molecular weight of 762.80 g/mol, XLogP of 2.29, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-3-[[(2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]oxolan-2-yl]methoxy-methylphosphinic acid is sourced from PubChem (CID 121442691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).