[1-[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-ethoxy-1-methylsulfanyl-2-oxoethyl]phosphonic acid

C14H19ClN5O8PS — CID 118469546

About [1-[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-ethoxy-1-methylsulfanyl-2-oxoethyl]phosphonic acid

[1-[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-ethoxy-1-methylsulfanyl-2-oxoethyl]phosphonic acid (PubChem CID 118469546) has the molecular formula C14H19ClN5O8PS and a molecular weight of 483.83 g/mol. Its IUPAC name is [1-[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-ethoxy-1-methylsulfanyl-2-oxoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-ethoxy-1-methylsulfanyl-2-oxoethyl]phosphonic acid
• PubChem CID: 118469546
• Molecular Formula: C14H19ClN5O8PS
• Molecular Weight: 483.83 g/mol
• Exact Mass: 483.04
• IUPAC Name: [1-[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-ethoxy-1-methylsulfanyl-2-oxoethyl]phosphonic acid
• SMILES: CCOC(=O)C(SC)([C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
• InChI: InChI=1S/C14H19ClN5O8PS/c1-3-27-12(23)14(30-2,29(24,25)26)8-6(21)7(22)11(28-8)20-4-17-5-9(16)18-13(15)19-10(5)20/h4,6-8,11,21-22H,3H2,1-2H3,(H2,16,18,19)(H2,24,25,26)/t6-,7+,8-,11+,14?/m0/s1
• InChIKey: FLDQESWYAFGRIX-YOAHZTTGSA-N
• XLogP: -0.52
• TPSA: 203.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.83
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	5
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 [1-[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-ethoxy-1-methylsulfanyl-2-oxoethyl]phosphonic acid?

The IUPAC name of [1-[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-ethoxy-1-methylsulfanyl-2-oxoethyl]phosphonic acid (CID 118469546) is [1-[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-ethoxy-1-methylsulfanyl-2-oxoethyl]phosphonic acid.

What is the SMILES notation for [1-[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-ethoxy-1-methylsulfanyl-2-oxoethyl]phosphonic acid?

The canonical SMILES for [1-[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-ethoxy-1-methylsulfanyl-2-oxoethyl]phosphonic acid is CCOC(=O)C(SC)([C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.

What is the InChIKey of [1-[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-ethoxy-1-methylsulfanyl-2-oxoethyl]phosphonic acid?

The InChIKey is FLDQESWYAFGRIX-YOAHZTTGSA-N. The full InChI is InChI=1S/C14H19ClN5O8PS/c1-3-27-12(23)14(30-2,29(24,25)26)8-6(21)7(22)11(28-8)20-4-17-5-9(16)18-13(15)19-10(5)20/h4,6-8,11,21-22H,3H2,1-2H3,(H2,16,18,19)(H2,24,25,26)/t6-,7+,8-,11+,14?/m0/s1.

What are the key properties of [1-[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-ethoxy-1-methylsulfanyl-2-oxoethyl]phosphonic acid?

[1-[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-ethoxy-1-methylsulfanyl-2-oxoethyl]phosphonic acid has a molecular weight of 483.83 g/mol, XLogP of -0.52, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-ethoxy-1-methylsulfanyl-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 118469546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).