(3S)-3-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-ethoxy-4-oxo-3-phosphonobutanoic acid

C16H21FN5O11P — CID 126586622

About (3S)-3-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-ethoxy-4-oxo-3-phosphonobutanoic acid

(3S)-3-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-ethoxy-4-oxo-3-phosphonobutanoic acid (PubChem CID 126586622) has the molecular formula C16H21FN5O11P and a molecular weight of 509.34 g/mol. Its IUPAC name is (3S)-3-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-ethoxy-4-oxo-3-phosphonobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-ethoxy-4-oxo-3-phosphonobutanoic acid
• PubChem CID: 126586622
• Molecular Formula: C16H21FN5O11P
• Molecular Weight: 509.34 g/mol
• Exact Mass: 509.10
• IUPAC Name: (3S)-3-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-ethoxy-4-oxo-3-phosphonobutanoic acid
• SMILES: CCOC(=O)[C@@](CC(=O)O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)C(O)[C@@H]1O)P(=O)(O)O
• InChI: InChI=1S/C16H21FN5O11P/c1-2-31-14(27)16(3-7(23)24,34(28,29)30)32-4-6-9(25)10(26)13(33-6)22-5-19-8-11(18)20-15(17)21-12(8)22/h5-6,9-10,13,25-26H,2-4H2,1H3,(H,23,24)(H2,18,20,21)(H2,28,29,30)/t6-,9-,10?,13-,16+/m1/s1
• InChIKey: VJIZTMICECSZHQ-PDSWFELWSA-N
• XLogP: -1.90
• TPSA: 249.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	509.34
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	6
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 (3S)-3-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-ethoxy-4-oxo-3-phosphonobutanoic acid?

The IUPAC name of (3S)-3-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-ethoxy-4-oxo-3-phosphonobutanoic acid (CID 126586622) is (3S)-3-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-ethoxy-4-oxo-3-phosphonobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-ethoxy-4-oxo-3-phosphonobutanoic acid?

The canonical SMILES for (3S)-3-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-ethoxy-4-oxo-3-phosphonobutanoic acid is CCOC(=O)[C@@](CC(=O)O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)C(O)[C@@H]1O)P(=O)(O)O.

What is the InChIKey of (3S)-3-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-ethoxy-4-oxo-3-phosphonobutanoic acid?

The InChIKey is VJIZTMICECSZHQ-PDSWFELWSA-N. The full InChI is InChI=1S/C16H21FN5O11P/c1-2-31-14(27)16(3-7(23)24,34(28,29)30)32-4-6-9(25)10(26)13(33-6)22-5-19-8-11(18)20-15(17)21-12(8)22/h5-6,9-10,13,25-26H,2-4H2,1H3,(H,23,24)(H2,18,20,21)(H2,28,29,30)/t6-,9-,10?,13-,16+/m1/s1.

What are the key properties of (3S)-3-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-ethoxy-4-oxo-3-phosphonobutanoic acid?

(3S)-3-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-ethoxy-4-oxo-3-phosphonobutanoic acid has a molecular weight of 509.34 g/mol, XLogP of -1.90, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-ethoxy-4-oxo-3-phosphonobutanoic acid is sourced from PubChem (CID 126586622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).