Benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-3-phenylpropanoate

C₂₉H₃₅FN₆O₉P₂ — CID 174070551

About Benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-3-phenylpropanoate

Benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-3-phenylpropanoate (PubChem CID 174070551) has the molecular formula C₂₉H₃₅FN₆O₉P₂ and a molecular weight of 692.58 g/mol. Its IUPAC name is benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: Benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-3-phenylpropanoate
• PubChem CID: 174070551
• Molecular Formula: C₂₉H₃₅FN₆O₉P₂
• Molecular Weight: 692.58 g/mol
• Exact Mass: 692.19
• IUPAC Name: benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-3-phenylpropanoate
• SMILES: COP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(C)nc32)[C@H](F)C1O)OP(C)(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C29H35FN6O9P2/c1-18-33-26(31)24-27(34-18)36(17-32-24)28-23(30)25(37)22(44-28)16-43-47(40,41-2)45-46(3,39)35-21(14-19-10-6-4-7-11-19)29(38)42-15-20-12-8-5-9-13-20/h4-13,17,21-23,25,28,37H,14-16H2,1-3H3,(H,35,39)(H2,31,33,34)/t21-,22+,23+,25?,28+,46?,47?/m0/s1
• InChIKey: UQVFOULVXAVMTP-UBSZMECASA-N
• XLogP: 3.87
• TPSA: 199.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.58
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
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 Benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-3-phenylpropanoate?

The IUPAC name of Benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-3-phenylpropanoate (CID 174070551) is benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-3-phenylpropanoate.

What is the SMILES notation for Benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-3-phenylpropanoate?

The canonical SMILES for Benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-3-phenylpropanoate is COP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(C)nc32)[C@H](F)C1O)OP(C)(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of Benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-3-phenylpropanoate?

The InChIKey is UQVFOULVXAVMTP-UBSZMECASA-N. The full InChI is InChI=1S/C29H35FN6O9P2/c1-18-33-26(31)24-27(34-18)36(17-32-24)28-23(30)25(37)22(44-28)16-43-47(40,41-2)45-46(3,39)35-21(14-19-10-6-4-7-11-19)29(38)42-15-20-12-8-5-9-13-20/h4-13,17,21-23,25,28,37H,14-16H2,1-3H3,(H,35,39)(H2,31,33,34)/t21-,22+,23+,25?,28+,46?,47?/m0/s1.

What are the key properties of Benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-3-phenylpropanoate?

Benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-3-phenylpropanoate has a molecular weight of 692.58 g/mol, XLogP of 3.87, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 174070551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174070551 — identifiers, structure, computed properties (public domain)

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