methyl 2-[[[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-[[(2R,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate

C28H42FN6O9P — CID 135980229

About methyl 2-[[[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-[[(2R,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate

methyl 2-[[[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-[[(2R,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate (PubChem CID 135980229) has the molecular formula C28H42FN6O9P and a molecular weight of 656.65 g/mol. Its IUPAC name is methyl 2-[[[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-[[(2R,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl 2-[[[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-[[(2R,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate
• PubChem CID: 135980229
• Molecular Formula: C28H42FN6O9P
• Molecular Weight: 656.65 g/mol
• Exact Mass: 656.27
• IUPAC Name: methyl 2-[[[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-[[(2R,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate
• SMILES: C#CC1(F)[C@@H](O)[C@@H](COP(=O)(NC(CC(C)C)C(=O)OC)NC(CC(C)C)C(=O)OCC)O[C@H]1n1cnc2c(=O)[nH]c(C)nc21
• InChI: InChI=1S/C28H42FN6O9P/c1-9-28(29)22(36)20(44-27(28)35-14-30-21-23(35)31-17(7)32-24(21)37)13-43-45(40,33-18(11-15(3)4)25(38)41-8)34-19(12-16(5)6)26(39)42-10-2/h1,14-16,18-20,22,27,36H,10-13H2,2-8H3,(H,31,32,37)(H2,33,34,40)/t18?,19?,20-,22+,27-,28?,45?/m1/s1
• InChIKey: COSZCOQLYADLFB-ZUIKLYQVSA-N
• XLogP: 1.90
• TPSA: 195.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.65
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-[[(2R,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate?

The IUPAC name of methyl 2-[[[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-[[(2R,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate (CID 135980229) is methyl 2-[[[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-[[(2R,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate.

What is the SMILES notation for methyl 2-[[[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-[[(2R,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate?

The canonical SMILES for methyl 2-[[[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-[[(2R,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate is C#CC1(F)[C@@H](O)[C@@H](COP(=O)(NC(CC(C)C)C(=O)OC)NC(CC(C)C)C(=O)OCC)O[C@H]1n1cnc2c(=O)[nH]c(C)nc21.

What is the InChIKey of methyl 2-[[[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-[[(2R,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate?

The InChIKey is COSZCOQLYADLFB-ZUIKLYQVSA-N. The full InChI is InChI=1S/C28H42FN6O9P/c1-9-28(29)22(36)20(44-27(28)35-14-30-21-23(35)31-17(7)32-24(21)37)13-43-45(40,33-18(11-15(3)4)25(38)41-8)34-19(12-16(5)6)26(39)42-10-2/h1,14-16,18-20,22,27,36H,10-13H2,2-8H3,(H,31,32,37)(H2,33,34,40)/t18?,19?,20-,22+,27-,28?,45?/m1/s1.

What are the key properties of methyl 2-[[[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-[[(2R,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate?

methyl 2-[[[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-[[(2R,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate has a molecular weight of 656.65 g/mol, XLogP of 1.90, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-[[(2R,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 135980229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).