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

C16H24N5O9PS — CID 118469749

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

[(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid (PubChem CID 118469749) has the molecular formula C16H24N5O9PS and a molecular weight of 493.44 g/mol. Its IUPAC name is [(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
• PubChem CID: 118469749
• Molecular Formula: C16H24N5O9PS
• Molecular Weight: 493.44 g/mol
• Exact Mass: 493.10
• IUPAC Name: [(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
• SMILES: CCOC(=O)[C@H](OC[C@H]1O[C@@H](n2cnc3c(N)nc(SCC)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
• InChI: InChI=1S/C16H24N5O9PS/c1-3-28-14(24)15(31(25,26)27)29-5-7-9(22)10(23)13(30-7)21-6-18-8-11(17)19-16(32-4-2)20-12(8)21/h6-7,9-10,13,15,22-23H,3-5H2,1-2H3,(H2,17,19,20)(H2,25,26,27)/t7-,9-,10-,13-,15-/m1/s1
• InChIKey: HQJJPBJNACPITL-WKLITFCYSA-N
• XLogP: -0.78
• TPSA: 212.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.44
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	5
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 [(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

The IUPAC name of [(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid (CID 118469749) is [(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid.

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

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

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

The InChIKey is HQJJPBJNACPITL-WKLITFCYSA-N. The full InChI is InChI=1S/C16H24N5O9PS/c1-3-28-14(24)15(31(25,26)27)29-5-7-9(22)10(23)13(30-7)21-6-18-8-11(17)19-16(32-4-2)20-12(8)21/h6-7,9-10,13,15,22-23H,3-5H2,1-2H3,(H2,17,19,20)(H2,25,26,27)/t7-,9-,10-,13-,15-/m1/s1.

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

[(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid has a molecular weight of 493.44 g/mol, XLogP of -0.78, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 118469749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).