ethyl 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

C29H44FN6O9P — CID 135980238

About ethyl 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

ethyl 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 135980238) has the molecular formula C29H44FN6O9P and a molecular weight of 670.68 g/mol. Its IUPAC name is ethyl 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: ethyl 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: 135980238
• Molecular Formula: C29H44FN6O9P
• Molecular Weight: 670.68 g/mol
• Exact Mass: 670.29
• IUPAC Name: ethyl 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)OCC)NC(CC(C)C)C(=O)OCC)O[C@H]1n1cnc2c(=O)[nH]c(C)nc21
• InChI: InChI=1S/C29H44FN6O9P/c1-9-29(30)23(37)21(45-28(29)36-15-31-22-24(36)32-18(8)33-25(22)38)14-44-46(41,34-19(12-16(4)5)26(39)42-10-2)35-20(13-17(6)7)27(40)43-11-3/h1,15-17,19-21,23,28,37H,10-14H2,2-8H3,(H,32,33,38)(H2,34,35,41)/t19?,20?,21-,23+,28-,29?,46?/m1/s1
• InChIKey: YNPSHQXMZLHIFU-OUGOTFIRSA-N
• XLogP: 2.29
• TPSA: 195.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.68
LogP ≤ 5	2.29
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 ethyl 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 ethyl 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 135980238) is ethyl 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 ethyl 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 ethyl 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)OCC)NC(CC(C)C)C(=O)OCC)O[C@H]1n1cnc2c(=O)[nH]c(C)nc21.

What is the InChIKey of ethyl 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 YNPSHQXMZLHIFU-OUGOTFIRSA-N. The full InChI is InChI=1S/C29H44FN6O9P/c1-9-29(30)23(37)21(45-28(29)36-15-31-22-24(36)32-18(8)33-25(22)38)14-44-46(41,34-19(12-16(4)5)26(39)42-10-2)35-20(13-17(6)7)27(40)43-11-3/h1,15-17,19-21,23,28,37H,10-14H2,2-8H3,(H,32,33,38)(H2,34,35,41)/t19?,20?,21-,23+,28-,29?,46?/m1/s1.

What are the key properties of ethyl 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?

ethyl 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 670.68 g/mol, XLogP of 2.29, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 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 135980238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).