[4-[[(2S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxo-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphanium

C33H36N6O8P+ — CID 67145782

About [4-[[(2S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxo-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphanium

[4-[[(2S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxo-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphanium (PubChem CID 67145782) has the molecular formula C33H36N6O8P+ and a molecular weight of 675.66 g/mol. Its IUPAC name is [4-[[(2S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxo-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphanium.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxo-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphanium
• PubChem CID: 67145782
• Molecular Formula: C33H36N6O8P+
• Molecular Weight: 675.66 g/mol
• Exact Mass: 675.23
• IUPAC Name: [4-[[(2S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxo-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphanium
• SMILES: COc1nc(N)nc2c1ncn2C1O[C@H](COc2ccc(O[P+](=O)N[C@@H](C)C(=O)O[C@@H](C)c3ccccc3)c3ccccc23)CC1(C)O
• InChI: InChI=1S/C33H36N6O8P/c1-19(30(40)45-20(2)21-10-6-5-7-11-21)38-48(42)47-26-15-14-25(23-12-8-9-13-24(23)26)44-17-22-16-33(3,41)31(46-22)39-18-35-27-28(39)36-32(34)37-29(27)43-4/h5-15,18-20,22,31,41H,16-17H2,1-4H3,(H,38,42)(H2,34,36,37)/q+1/t19-,20-,22-,31?,33?/m0/s1
• InChIKey: SWROJHQULSSQDX-RWSNPVKZSA-N
• XLogP: 5.01
• TPSA: 182.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.66
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxo-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphanium?

The IUPAC name of [4-[[(2S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxo-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphanium (CID 67145782) is [4-[[(2S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxo-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphanium.

What is the SMILES notation for [4-[[(2S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxo-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphanium?

The canonical SMILES for [4-[[(2S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxo-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphanium is COc1nc(N)nc2c1ncn2C1O[C@H](COc2ccc(O[P+](=O)N[C@@H](C)C(=O)O[C@@H](C)c3ccccc3)c3ccccc23)CC1(C)O.

What is the InChIKey of [4-[[(2S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxo-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphanium?

The InChIKey is SWROJHQULSSQDX-RWSNPVKZSA-N. The full InChI is InChI=1S/C33H36N6O8P/c1-19(30(40)45-20(2)21-10-6-5-7-11-21)38-48(42)47-26-15-14-25(23-12-8-9-13-24(23)26)44-17-22-16-33(3,41)31(46-22)39-18-35-27-28(39)36-32(34)37-29(27)43-4/h5-15,18-20,22,31,41H,16-17H2,1-4H3,(H,38,42)(H2,34,36,37)/q+1/t19-,20-,22-,31?,33?/m0/s1.

What are the key properties of [4-[[(2S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxo-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphanium?

[4-[[(2S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxo-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphanium has a molecular weight of 675.66 g/mol, XLogP of 5.01, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy]naphthalen-1-yl]oxy-oxo-[[(2S)-1-oxo-1-[(1S)-1-phenylethoxy]propan-2-yl]amino]phosphanium is sourced from PubChem (CID 67145782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).