[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-fluoro-dioxidophosphanium

C11H15FN5O8P2- — CID 102531950

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-fluoro-dioxidophosphanium

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-fluoro-dioxidophosphanium (PubChem CID 102531950) has the molecular formula C11H15FN5O8P2- and a molecular weight of 426.21 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-fluoro-dioxidophosphanium.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-fluoro-dioxidophosphanium
• PubChem CID: 102531950
• Molecular Formula: C11H15FN5O8P2-
• Molecular Weight: 426.21 g/mol
• Exact Mass: 426.04
• IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-fluoro-dioxidophosphanium
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)C[P+]([O-])([O-])F)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C11H16FN5O8P2/c12-26(20,21)4-27(22,23)24-1-5-7(18)8(19)11(25-5)17-3-16-6-9(13)14-2-15-10(6)17/h2-3,5,7-8,11,18-19H,1,4H2,(H,20,21)(H,22,23)(H2,13,14,15)/p-1/t5-,7-,8-,11-/m1/s1
• InChIKey: BMZHWKZDHHVTRW-IOSLPCCCSA-M
• XLogP: -2.36
• TPSA: 211.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.21
LogP ≤ 5	-2.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-fluoro-dioxidophosphanium?

The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-fluoro-dioxidophosphanium (CID 102531950) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-fluoro-dioxidophosphanium.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-fluoro-dioxidophosphanium?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-fluoro-dioxidophosphanium is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)C[P+]([O-])([O-])F)[C@@H](O)[C@H]1O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-fluoro-dioxidophosphanium?

The InChIKey is BMZHWKZDHHVTRW-IOSLPCCCSA-M. The full InChI is InChI=1S/C11H16FN5O8P2/c12-26(20,21)4-27(22,23)24-1-5-7(18)8(19)11(25-5)17-3-16-6-9(13)14-2-15-10(6)17/h2-3,5,7-8,11,18-19H,1,4H2,(H,20,21)(H,22,23)(H2,13,14,15)/p-1/t5-,7-,8-,11-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-fluoro-dioxidophosphanium?

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-fluoro-dioxidophosphanium has a molecular weight of 426.21 g/mol, XLogP of -2.36, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-fluoro-dioxidophosphanium is sourced from PubChem (CID 102531950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).