[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2-fluorobenzoyl) phosphate

C17H16FN5O8P- — CID 162370997

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2-fluorobenzoyl) phosphate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2-fluorobenzoyl) phosphate (PubChem CID 162370997) has the molecular formula C17H16FN5O8P- and a molecular weight of 468.31 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2-fluorobenzoyl) phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2-fluorobenzoyl) phosphate
• PubChem CID: 162370997
• Molecular Formula: C17H16FN5O8P-
• Molecular Weight: 468.31 g/mol
• Exact Mass: 468.07
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2-fluorobenzoyl) phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)c2ccccc2F)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C17H17FN5O8P/c18-9-4-2-1-3-8(9)17(26)31-32(27,28)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H,27,28)(H2,19,20,21)/p-1/t10-,12-,13-,16-/m1/s1
• InChIKey: RVYOOYJAYCGOJN-XNIJJKJLSA-M
• XLogP: -0.49
• TPSA: 194.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.31
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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]methyl (2-fluorobenzoyl) phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2-fluorobenzoyl) phosphate (CID 162370997) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2-fluorobenzoyl) phosphate.

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

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2-fluorobenzoyl) phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)c2ccccc2F)[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]methyl (2-fluorobenzoyl) phosphate?

The InChIKey is RVYOOYJAYCGOJN-XNIJJKJLSA-M. The full InChI is InChI=1S/C17H17FN5O8P/c18-9-4-2-1-3-8(9)17(26)31-32(27,28)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H,27,28)(H2,19,20,21)/p-1/t10-,12-,13-,16-/m1/s1.

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

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2-fluorobenzoyl) phosphate has a molecular weight of 468.31 g/mol, XLogP of -0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 13 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]methyl (2-fluorobenzoyl) phosphate is sourced from PubChem (CID 162370997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).