[(2R,3S,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[(1R,3R,4S,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-ethynyloxolan-3-yl]oxy-oxo-sulfanylphosphanium

C23H22F2N9O9P2S2+ — CID 137149001

About [(2R,3S,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[(1R,3R,4S,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-ethynyloxolan-3-yl]oxy-oxo-sulfanylphosphanium

[(2R,3S,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[(1R,3R,4S,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-ethynyloxolan-3-yl]oxy-oxo-sulfanylphosphanium (PubChem CID 137149001) has the molecular formula C23H22F2N9O9P2S2+ and a molecular weight of 732.56 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[(1R,3R,4S,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-ethynyloxolan-3-yl]oxy-oxo-sulfanylphosphanium.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[(1R,3R,4S,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-ethynyloxolan-3-yl]oxy-oxo-sulfanylphosphanium
• PubChem CID: 137149001
• Molecular Formula: C23H22F2N9O9P2S2+
• Molecular Weight: 732.56 g/mol
• Exact Mass: 732.04
• IUPAC Name: [(2R,3S,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[(1R,3R,4S,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-ethynyloxolan-3-yl]oxy-oxo-sulfanylphosphanium
• SMILES: C#C[C@]1(COP(O)(=S)O[C@H]2[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]3C(O)[C@@]32F)O[C@@H](n2cc(F)c3c(N)ncnc32)C[C@@H]1O[P+](=O)S
• InChI: InChI=1S/C23H21F2N9O9P2S2/c1-2-22(9(42-44(37)46)3-10(41-22)33-4-8(24)11-16(26)28-6-29-17(11)33)5-39-45(38,47)43-15-20(40-14-13(35)23(14,15)25)34-7-30-12-18(34)31-21(27)32-19(12)36/h1,4,6-7,9-10,13-15,20,35H,3,5H2,(H6-,26,27,28,29,31,32,36,37,38,46,47)/p+1/t9-,10+,13?,14+,15-,20+,22+,23+,45?/m0/s1
• InChIKey: FGNUMBHBAVQNEY-RVZSGHJFSA-O
• XLogP: 0.73
• TPSA: 250.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.56
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[(1R,3R,4S,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-ethynyloxolan-3-yl]oxy-oxo-sulfanylphosphanium?

The IUPAC name of [(2R,3S,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[(1R,3R,4S,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-ethynyloxolan-3-yl]oxy-oxo-sulfanylphosphanium (CID 137149001) is [(2R,3S,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[(1R,3R,4S,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-ethynyloxolan-3-yl]oxy-oxo-sulfanylphosphanium.

What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[(1R,3R,4S,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-ethynyloxolan-3-yl]oxy-oxo-sulfanylphosphanium?

The canonical SMILES for [(2R,3S,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[(1R,3R,4S,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-ethynyloxolan-3-yl]oxy-oxo-sulfanylphosphanium is C#C[C@]1(COP(O)(=S)O[C@H]2[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]3C(O)[C@@]32F)O[C@@H](n2cc(F)c3c(N)ncnc32)C[C@@H]1O[P+](=O)S.

What is the InChIKey of [(2R,3S,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[(1R,3R,4S,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-ethynyloxolan-3-yl]oxy-oxo-sulfanylphosphanium?

The InChIKey is FGNUMBHBAVQNEY-RVZSGHJFSA-O. The full InChI is InChI=1S/C23H21F2N9O9P2S2/c1-2-22(9(42-44(37)46)3-10(41-22)33-4-8(24)11-16(26)28-6-29-17(11)33)5-39-45(38,47)43-15-20(40-14-13(35)23(14,15)25)34-7-30-12-18(34)31-21(27)32-19(12)36/h1,4,6-7,9-10,13-15,20,35H,3,5H2,(H6-,26,27,28,29,31,32,36,37,38,46,47)/p+1/t9-,10+,13?,14+,15-,20+,22+,23+,45?/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[(1R,3R,4S,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-ethynyloxolan-3-yl]oxy-oxo-sulfanylphosphanium?

[(2R,3S,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[(1R,3R,4S,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-ethynyloxolan-3-yl]oxy-oxo-sulfanylphosphanium has a molecular weight of 732.56 g/mol, XLogP of 0.73, 9 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[(1R,3R,4S,5R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-ethynyloxolan-3-yl]oxy-oxo-sulfanylphosphanium is sourced from PubChem (CID 137149001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).