[(2R,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

C20H23FN9O11P2S2+ — CID 155083345

About [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 155083345) has the molecular formula C20H23FN9O11P2S2+ and a molecular weight of 710.54 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 155083345
• Molecular Formula: C20H23FN9O11P2S2+
• Molecular Weight: 710.54 g/mol
• Exact Mass: 710.04
• IUPAC Name: [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
• SMILES: Nc1nc2c(ncn2[C@@H]2S[C@H](CO)[C@@H](O)[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@@H](F)[C@@H]2O[P+](=O)O)c(=O)[nH]1
• InChI: InChI=1S/C20H22FN9O11P2S2/c21-8-12(40-42(35)36)6(39-18(8)29-4-25-9-14(29)23-3-24-16(9)33)2-38-43(37,44)41-13-11(32)7(1-31)45-19(13)30-5-26-10-15(30)27-20(22)28-17(10)34/h3-8,11-13,18-19,31-32H,1-2H2,(H5-,22,23,24,27,28,33,34,35,36,37,44)/p+1/t6-,7-,8+,11-,12-,13-,18-,19-,43?/m1/s1
• InChIKey: CDKOOEOKOAHKFX-CMCDTIAMSA-O
• XLogP: -1.31
• TPSA: 288.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.54
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 155083345) is [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is Nc1nc2c(ncn2[C@@H]2S[C@H](CO)[C@@H](O)[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@@H](F)[C@@H]2O[P+](=O)O)c(=O)[nH]1.

What is the InChIKey of [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is CDKOOEOKOAHKFX-CMCDTIAMSA-O. The full InChI is InChI=1S/C20H22FN9O11P2S2/c21-8-12(40-42(35)36)6(39-18(8)29-4-25-9-14(29)23-3-24-16(9)33)2-38-43(37,44)41-13-11(32)7(1-31)45-19(13)30-5-26-10-15(30)27-20(22)28-17(10)34/h3-8,11-13,18-19,31-32H,1-2H2,(H5-,22,23,24,27,28,33,34,35,36,37,44)/p+1/t6-,7-,8+,11-,12-,13-,18-,19-,43?/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

[(2R,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 710.54 g/mol, XLogP of -1.31, 10 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 155083345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).