benzyl (2S)-2-[[[(5R)-5-(6-amino-4,5-dihydropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C26H31N6O6P — CID 163500042

About benzyl (2S)-2-[[[(5R)-5-(6-amino-4,5-dihydropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

benzyl (2S)-2-[[[(5R)-5-(6-amino-4,5-dihydropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 163500042) has the molecular formula C26H31N6O6P and a molecular weight of 554.54 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(5R)-5-(6-amino-4,5-dihydropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(5R)-5-(6-amino-4,5-dihydropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 163500042
• Molecular Formula: C26H31N6O6P
• Molecular Weight: 554.54 g/mol
• Exact Mass: 554.20
• IUPAC Name: benzyl (2S)-2-[[[(5R)-5-(6-amino-4,5-dihydropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(OCC1CC[C@H](N2C=NC3C(N)=NC=NC32)O1)Oc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C26H31N6O6P/c1-18(26(33)35-14-19-8-4-2-5-9-19)31-39(34,38-20-10-6-3-7-11-20)36-15-21-12-13-22(37-21)32-17-30-23-24(27)28-16-29-25(23)32/h2-11,16-18,21-23,25H,12-15H2,1H3,(H,31,34)(H2,27,28,29)/t18-,21?,22+,23?,25?,39?/m0/s1
• InChIKey: CTYJWTFQEVTOHD-NVSBOMBSSA-N
• XLogP: 2.85
• TPSA: 149.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.54
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(5R)-5-(6-amino-4,5-dihydropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[(5R)-5-(6-amino-4,5-dihydropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 163500042) is benzyl (2S)-2-[[[(5R)-5-(6-amino-4,5-dihydropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[[(5R)-5-(6-amino-4,5-dihydropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[[(5R)-5-(6-amino-4,5-dihydropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(OCC1CC[C@H](N2C=NC3C(N)=NC=NC32)O1)Oc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[[(5R)-5-(6-amino-4,5-dihydropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is CTYJWTFQEVTOHD-NVSBOMBSSA-N. The full InChI is InChI=1S/C26H31N6O6P/c1-18(26(33)35-14-19-8-4-2-5-9-19)31-39(34,38-20-10-6-3-7-11-20)36-15-21-12-13-22(37-21)32-17-30-23-24(27)28-16-29-25(23)32/h2-11,16-18,21-23,25H,12-15H2,1H3,(H,31,34)(H2,27,28,29)/t18-,21?,22+,23?,25?,39?/m0/s1.

What are the key properties of benzyl (2S)-2-[[[(5R)-5-(6-amino-4,5-dihydropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

benzyl (2S)-2-[[[(5R)-5-(6-amino-4,5-dihydropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 554.54 g/mol, XLogP of 2.85, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(5R)-5-(6-amino-4,5-dihydropurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 163500042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).