[(2R,3R,4S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C21H26FN10O11P — CID 174011496

About [(2R,3R,4S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[(2R,3R,4S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 174011496) has the molecular formula C21H26FN10O11P and a molecular weight of 644.47 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 174011496
• Molecular Formula: C21H26FN10O11P
• Molecular Weight: 644.47 g/mol
• Exact Mass: 644.15
• IUPAC Name: [(2R,3R,4S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@](F)(CCO)[C@@H](O)[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C21H26FN10O11P/c22-21(1-2-33)13(36)12(19(42-21)32-6-28-9-16(32)29-20(24)30-17(9)37)43-44(38,39)40-3-7-10(34)11(35)18(41-7)31-5-27-8-14(23)25-4-26-15(8)31/h4-7,10-13,18-19,33-36H,1-3H2,(H,38,39)(H2,23,25,26)(H3,24,29,30,37)/t7-,10-,11-,12-,13+,18-,19-,21-/m1/s1
• InChIKey: UZVSIYNKQUNHTL-XLFILICESA-N
• XLogP: -2.82
• TPSA: 314.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.47
LogP ≤ 5	-2.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R,3R,4S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 174011496) is [(2R,3R,4S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2R,3R,4S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2R,3R,4S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is Nc1nc2c(ncn2[C@@H]2O[C@](F)(CCO)[C@@H](O)[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c(=O)[nH]1.

What is the InChIKey of [(2R,3R,4S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is UZVSIYNKQUNHTL-XLFILICESA-N. The full InChI is InChI=1S/C21H26FN10O11P/c22-21(1-2-33)13(36)12(19(42-21)32-6-28-9-16(32)29-20(24)30-17(9)37)43-44(38,39)40-3-7-10(34)11(35)18(41-7)31-5-27-8-14(23)25-4-26-15(8)31/h4-7,10-13,18-19,33-36H,1-3H2,(H,38,39)(H2,23,25,26)(H3,24,29,30,37)/t7-,10-,11-,12-,13+,18-,19-,21-/m1/s1.

What are the key properties of [(2R,3R,4S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

[(2R,3R,4S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 644.47 g/mol, XLogP of -2.82, 9 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 174011496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).