[(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium

C19H27F3N6O6P+ — CID 138647635

About [(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium

[(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium (PubChem CID 138647635) has the molecular formula C19H27F3N6O6P+ and a molecular weight of 523.43 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
• PubChem CID: 138647635
• Molecular Formula: C19H27F3N6O6P+
• Molecular Weight: 523.43 g/mol
• Exact Mass: 523.17
• IUPAC Name: [(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
• SMILES: CC(C)OC(=O)[C@H](C)N[P+](=O)OC[C@@]1(F)O[C@@H](n2cnc3c(N(C)C)nc(F)nc32)[C@](C)(F)[C@@H]1O
• InChI: InChI=1S/C19H27F3N6O6P/c1-9(2)33-14(29)10(3)26-35(31)32-7-19(22)15(30)18(4,21)16(34-19)28-8-23-11-12(27(5)6)24-17(20)25-13(11)28/h8-10,15-16,30H,7H2,1-6H3,(H,26,31)/q+1/t10-,15-,16+,18+,19+/m0/s1
• InChIKey: BEFOMIWBDROSRG-ZGNHVDKNSA-N
• XLogP: 1.92
• TPSA: 140.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.43
LogP ≤ 5	1.92
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 [(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?

The IUPAC name of [(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium (CID 138647635) is [(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium.

What is the SMILES notation for [(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?

The canonical SMILES for [(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium is CC(C)OC(=O)[C@H](C)N[P+](=O)OC[C@@]1(F)O[C@@H](n2cnc3c(N(C)C)nc(F)nc32)[C@](C)(F)[C@@H]1O.

What is the InChIKey of [(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?

The InChIKey is BEFOMIWBDROSRG-ZGNHVDKNSA-N. The full InChI is InChI=1S/C19H27F3N6O6P/c1-9(2)33-14(29)10(3)26-35(31)32-7-19(22)15(30)18(4,21)16(34-19)28-8-23-11-12(27(5)6)24-17(20)25-13(11)28/h8-10,15-16,30H,7H2,1-6H3,(H,26,31)/q+1/t10-,15-,16+,18+,19+/m0/s1.

What are the key properties of [(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?

[(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium has a molecular weight of 523.43 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium is sourced from PubChem (CID 138647635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).