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

C14H19ClN5O9P — CID 118469542

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

[1-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid (PubChem CID 118469542) has the molecular formula C14H19ClN5O9P and a molecular weight of 467.76 g/mol. Its IUPAC name is [1-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
• PubChem CID: 118469542
• Molecular Formula: C14H19ClN5O9P
• Molecular Weight: 467.76 g/mol
• Exact Mass: 467.06
• IUPAC Name: [1-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
• SMILES: CCOC(=O)C(OCC1OC(n2cnc3c(N)nc(Cl)nc32)C(O)C1O)P(=O)(O)O
• InChI: InChI=1S/C14H19ClN5O9P/c1-2-27-12(23)13(30(24,25)26)28-3-5-7(21)8(22)11(29-5)20-4-17-6-9(16)18-14(15)19-10(6)20/h4-5,7-8,11,13,21-22H,2-3H2,1H3,(H2,16,18,19)(H2,24,25,26)
• InChIKey: HLSBAZQWKLXXBL-UHFFFAOYSA-N
• XLogP: -1.24
• TPSA: 212.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.76
LogP ≤ 5	-1.24
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-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

The IUPAC name of [1-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid (CID 118469542) is [1-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid.

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

The canonical SMILES for [1-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid is CCOC(=O)C(OCC1OC(n2cnc3c(N)nc(Cl)nc32)C(O)C1O)P(=O)(O)O.

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

The InChIKey is HLSBAZQWKLXXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN5O9P/c1-2-27-12(23)13(30(24,25)26)28-3-5-7(21)8(22)11(29-5)20-4-17-6-9(16)18-14(15)19-10(6)20/h4-5,7-8,11,13,21-22H,2-3H2,1H3,(H2,16,18,19)(H2,24,25,26).

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

[1-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid has a molecular weight of 467.76 g/mol, XLogP of -1.24, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 118469542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).