benzyl (2S)-2-[[[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methanol

C28H35N6O7P — CID 167691457

About benzyl (2S)-2-[[[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methanol

benzyl (2S)-2-[[[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methanol (PubChem CID 167691457) has the molecular formula C28H35N6O7P and a molecular weight of 598.60 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methanol.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methanol
• PubChem CID: 167691457
• Molecular Formula: C28H35N6O7P
• Molecular Weight: 598.60 g/mol
• Exact Mass: 598.23
• IUPAC Name: benzyl (2S)-2-[[[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methanol
• SMILES: CO.C[C@H](NP(=O)(OC[C@@H]1CC[C@H](Cn2cnc3c(N)ncnc32)O1)Oc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C27H31N6O6P.CH4O/c1-19(27(34)36-15-20-8-4-2-5-9-20)32-40(35,39-21-10-6-3-7-11-21)37-16-23-13-12-22(38-23)14-33-18-31-24-25(28)29-17-30-26(24)33;1-2/h2-11,17-19,22-23H,12-16H2,1H3,(H,32,35)(H2,28,29,30);2H,1H3/t19-,22+,23-,40?;/m0./s1
• InChIKey: WZXTUVBAHVYFRS-UIPUCGMASA-N
• XLogP: 3.49
• TPSA: 172.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.60
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
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 benzyl (2S)-2-[[[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methanol?

The IUPAC name of benzyl (2S)-2-[[[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methanol (CID 167691457) is benzyl (2S)-2-[[[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methanol.

What is the SMILES notation for benzyl (2S)-2-[[[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methanol?

The canonical SMILES for benzyl (2S)-2-[[[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methanol is CO.C[C@H](NP(=O)(OC[C@@H]1CC[C@H](Cn2cnc3c(N)ncnc32)O1)Oc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methanol?

The InChIKey is WZXTUVBAHVYFRS-UIPUCGMASA-N. The full InChI is InChI=1S/C27H31N6O6P.CH4O/c1-19(27(34)36-15-20-8-4-2-5-9-20)32-40(35,39-21-10-6-3-7-11-21)37-16-23-13-12-22(38-23)14-33-18-31-24-25(28)29-17-30-26(24)33;1-2/h2-11,17-19,22-23H,12-16H2,1H3,(H,32,35)(H2,28,29,30);2H,1H3/t19-,22+,23-,40?;/m0./s1.

What are the key properties of benzyl (2S)-2-[[[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methanol?

benzyl (2S)-2-[[[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methanol has a molecular weight of 598.60 g/mol, XLogP of 3.49, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methanol is sourced from PubChem (CID 167691457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).