[(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[[2-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]-2-oxoethyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium

C50H61FN14O17PS+ — CID 155286755

About [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[[2-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]-2-oxoethyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[[2-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]-2-oxoethyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 155286755) has the molecular formula C50H61FN14O17PS+ and a molecular weight of 1212.16 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[[2-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]-2-oxoethyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[[2-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]-2-oxoethyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 155286755
• Molecular Formula: C50H61FN14O17PS+
• Molecular Weight: 1212.16 g/mol
• Exact Mass: 1211.38
• IUPAC Name: [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[[2-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]-2-oxoethyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)CNCc2ccccc2C(=O)Nc2nc3c(ncn3[C@@H]3O[C@H](CO)C[C@H]3OS(=O)(=O)NC[C@H]3O[C@@H](n4cnc5cncnc54)[C@H](F)[C@@H]3O[P+](=O)O)c(=O)[nH]2)cc1
• InChI: InChI=1S/C50H60FN14O17PS/c1-25(2)37(60-49(72)80-50(4,5)6)44(70)58-26(3)42(68)59-29-13-11-27(12-14-29)21-77-35(67)19-52-16-28-9-7-8-10-31(28)43(69)62-48-61-41-38(45(71)63-48)56-24-65(41)46-33(15-30(20-66)78-46)82-84(75,76)57-18-34-39(81-83(73)74)36(51)47(79-34)64-23-55-32-17-53-22-54-40(32)64/h7-14,17,22-26,30,33-34,36-37,39,46-47,52,57,66H,15-16,18-21H2,1-6H3,(H5-,58,59,60,61,62,63,68,69,70,71,72,73,74)/p+1/t26-,30-,33+,34+,36+,37-,39+,46+,47+/m0/s1
• InChIKey: OSLWYKXKNZPXMK-HQXYVBLPSA-O
• XLogP: 1.81
• TPSA: 411.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1212.16
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[[2-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]-2-oxoethyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[[2-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]-2-oxoethyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 155286755) is [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[[2-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]-2-oxoethyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[[2-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]-2-oxoethyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[[2-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]-2-oxoethyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)CNCc2ccccc2C(=O)Nc2nc3c(ncn3[C@@H]3O[C@H](CO)C[C@H]3OS(=O)(=O)NC[C@H]3O[C@@H](n4cnc5cncnc54)[C@H](F)[C@@H]3O[P+](=O)O)c(=O)[nH]2)cc1.

What is the InChIKey of [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[[2-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]-2-oxoethyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is OSLWYKXKNZPXMK-HQXYVBLPSA-O. The full InChI is InChI=1S/C50H60FN14O17PS/c1-25(2)37(60-49(72)80-50(4,5)6)44(70)58-26(3)42(68)59-29-13-11-27(12-14-29)21-77-35(67)19-52-16-28-9-7-8-10-31(28)43(69)62-48-61-41-38(45(71)63-48)56-24-65(41)46-33(15-30(20-66)78-46)82-84(75,76)57-18-34-39(81-83(73)74)36(51)47(79-34)64-23-55-32-17-53-22-54-40(32)64/h7-14,17,22-26,30,33-34,36-37,39,46-47,52,57,66H,15-16,18-21H2,1-6H3,(H5-,58,59,60,61,62,63,68,69,70,71,72,73,74)/p+1/t26-,30-,33+,34+,36+,37-,39+,46+,47+/m0/s1.

What are the key properties of [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[[2-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]-2-oxoethyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium?

[(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[[2-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]-2-oxoethyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 1212.16 g/mol, XLogP of 1.81, 24 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[[2-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]-2-oxoethyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 155286755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).