[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

C17H26FN5O15P2 — CID 153285886

About [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (PubChem CID 153285886) has the molecular formula C17H26FN5O15P2 and a molecular weight of 621.36 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• PubChem CID: 153285886
• Molecular Formula: C17H26FN5O15P2
• Molecular Weight: 621.36 g/mol
• Exact Mass: 621.09
• IUPAC Name: [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2OC([C@H](O)CO)[C@@H](O)[C@H](O)C2O)[C@@H](F)C1O
• InChI: InChI=1S/C17H26FN5O15P2/c18-7-6(35-16(9(7)26)23-4-22-8-14(19)20-3-21-15(8)23)2-34-39(30,31)38-40(32,33)37-17-12(29)10(27)11(28)13(36-17)5(25)1-24/h3-7,9-13,16-17,24-29H,1-2H2,(H,30,31)(H,32,33)(H2,19,20,21)/t5-,6-,7-,9?,10+,11+,12?,13?,16-,17+/m1/s1
• InChIKey: PBUVGEDTVAUWBZ-KMLBAXEYSA-N
• XLogP: -3.58
• TPSA: 311.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	621.36
LogP ≤ 5	-3.58
H-Bond Donors ≤ 5	9
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,3S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The IUPAC name of [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (CID 153285886) is [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The canonical SMILES for [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@@H]2OC([C@H](O)CO)[C@@H](O)[C@H](O)C2O)[C@@H](F)C1O.

What is the InChIKey of [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The InChIKey is PBUVGEDTVAUWBZ-KMLBAXEYSA-N. The full InChI is InChI=1S/C17H26FN5O15P2/c18-7-6(35-16(9(7)26)23-4-22-8-14(19)20-3-21-15(8)23)2-34-39(30,31)38-40(32,33)37-17-12(29)10(27)11(28)13(36-17)5(25)1-24/h3-7,9-13,16-17,24-29H,1-2H2,(H,30,31)(H,32,33)(H2,19,20,21)/t5-,6-,7-,9?,10+,11+,12?,13?,16-,17+/m1/s1.

What are the key properties of [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate has a molecular weight of 621.36 g/mol, XLogP of -3.58, 10 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 153285886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).