propan-2-yl (2S)-2-[[(2S,4S,5R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate

C19H31FN7O6P — CID 126760281

About propan-2-yl (2S)-2-[[(2S,4S,5R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate

propan-2-yl (2S)-2-[[(2S,4S,5R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate (PubChem CID 126760281) has the molecular formula C19H31FN7O6P and a molecular weight of 503.47 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2S,4S,5R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[(2S,4S,5R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate
• PubChem CID: 126760281
• Molecular Formula: C19H31FN7O6P
• Molecular Weight: 503.47 g/mol
• Exact Mass: 503.21
• IUPAC Name: propan-2-yl (2S)-2-[[(2S,4S,5R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@]1(=O)OC[C@@H](O[C@H](CF)n2cnc3c(N(C)C)nc(N)nc32)[C@H](C)O1
• InChI: InChI=1S/C19H31FN7O6P/c1-10(2)31-18(28)11(3)25-34(29)30-8-13(12(4)33-34)32-14(7-20)27-9-22-15-16(26(5)6)23-19(21)24-17(15)27/h9-14H,7-8H2,1-6H3,(H,25,29)(H2,21,23,24)/t11-,12-,13+,14+,34-/m0/s1
• InChIKey: MEUVYTYEEVFLEX-LXZZPIMASA-N
• XLogP: 1.80
• TPSA: 155.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.47
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
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 propan-2-yl (2S)-2-[[(2S,4S,5R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[(2S,4S,5R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate (CID 126760281) is propan-2-yl (2S)-2-[[(2S,4S,5R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[(2S,4S,5R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[(2S,4S,5R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@]1(=O)OC[C@@H](O[C@H](CF)n2cnc3c(N(C)C)nc(N)nc32)[C@H](C)O1.

What is the InChIKey of propan-2-yl (2S)-2-[[(2S,4S,5R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate?

The InChIKey is MEUVYTYEEVFLEX-LXZZPIMASA-N. The full InChI is InChI=1S/C19H31FN7O6P/c1-10(2)31-18(28)11(3)25-34(29)30-8-13(12(4)33-34)32-14(7-20)27-9-22-15-16(26(5)6)23-19(21)24-17(15)27/h9-14H,7-8H2,1-6H3,(H,25,29)(H2,21,23,24)/t11-,12-,13+,14+,34-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[(2S,4S,5R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate?

propan-2-yl (2S)-2-[[(2S,4S,5R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate has a molecular weight of 503.47 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[(2S,4S,5R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate is sourced from PubChem (CID 126760281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).