bis[[(4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium

C28H34F2N10O11P+ — CID 174232702

About bis[[(4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium

bis[[(4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium (PubChem CID 174232702) has the molecular formula C28H34F2N10O11P+ and a molecular weight of 755.61 g/mol. Its IUPAC name is bis[[(4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium.

Molecular Properties

• Compound Name: bis[[(4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium
• PubChem CID: 174232702
• Molecular Formula: C28H34F2N10O11P+
• Molecular Weight: 755.61 g/mol
• Exact Mass: 755.21
• IUPAC Name: bis[[(4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium
• SMILES: CC(C)C(=O)Nc1nc2c(ncn2C2O[C@H](CO)[C@H](F)C2O[P+](=O)OC2C(n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)O[C@H](CO)[C@@H]2F)c(=O)[nH]1
• InChI: InChI=1S/C28H33F2N10O11P/c1-9(2)21(43)35-27-33-19-15(23(45)37-27)31-7-39(19)25-17(13(29)11(5-41)48-25)50-52(47)51-18-14(30)12(6-42)49-26(18)40-8-32-16-20(40)34-28(38-24(16)46)36-22(44)10(3)4/h7-14,17-18,25-26,41-42H,5-6H2,1-4H3,(H3-,33,34,35,36,37,38,43,44,45,46)/p+1/t11-,12-,13+,14+,17?,18?,25?,26?/m1/s1
• InChIKey: NZGQEDUTEJPCJQ-WASFTWQNSA-O
• XLogP: 0.33
• TPSA: 279.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.61
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of bis[[(4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium (CID 174232702) is bis[[(4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium.

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

The canonical SMILES for bis[[(4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium is CC(C)C(=O)Nc1nc2c(ncn2C2O[C@H](CO)[C@H](F)C2O[P+](=O)OC2C(n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)O[C@H](CO)[C@@H]2F)c(=O)[nH]1.

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

The InChIKey is NZGQEDUTEJPCJQ-WASFTWQNSA-O. The full InChI is InChI=1S/C28H33F2N10O11P/c1-9(2)21(43)35-27-33-19-15(23(45)37-27)31-7-39(19)25-17(13(29)11(5-41)48-25)50-52(47)51-18-14(30)12(6-42)49-26(18)40-8-32-16-20(40)34-28(38-24(16)46)36-22(44)10(3)4/h7-14,17-18,25-26,41-42H,5-6H2,1-4H3,(H3-,33,34,35,36,37,38,43,44,45,46)/p+1/t11-,12-,13+,14+,17?,18?,25?,26?/m1/s1.

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

bis[[(4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium has a molecular weight of 755.61 g/mol, XLogP of 0.33, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[(4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium is sourced from PubChem (CID 174232702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).