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

C15H20ClN4O9P — CID 118469629

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

[(1R)-1-[[(2R,3S,4R,5R)-5-(2-chloro-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid (PubChem CID 118469629) has the molecular formula C15H20ClN4O9P and a molecular weight of 466.77 g/mol. Its IUPAC name is [(1R)-1-[[(2R,3S,4R,5R)-5-(2-chloro-6-methylpurin-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-(2-chloro-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
• PubChem CID: 118469629
• Molecular Formula: C15H20ClN4O9P
• Molecular Weight: 466.77 g/mol
• Exact Mass: 466.07
• IUPAC Name: [(1R)-1-[[(2R,3S,4R,5R)-5-(2-chloro-6-methylpurin-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(C)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
• InChI: InChI=1S/C15H20ClN4O9P/c1-3-27-13(23)14(30(24,25)26)28-4-7-9(21)10(22)12(29-7)20-5-17-8-6(2)18-15(16)19-11(8)20/h5,7,9-10,12,14,21-22H,3-4H2,1-2H3,(H2,24,25,26)/t7-,9-,10-,12-,14-/m1/s1
• InChIKey: SRNWTPXMXCSNNO-WEUFEVMQSA-N
• XLogP: -0.51
• TPSA: 186.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.77
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-(2-chloro-6-methylpurin-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-(2-chloro-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid (CID 118469629) is [(1R)-1-[[(2R,3S,4R,5R)-5-(2-chloro-6-methylpurin-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-(2-chloro-6-methylpurin-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-(2-chloro-6-methylpurin-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(C)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.

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

The InChIKey is SRNWTPXMXCSNNO-WEUFEVMQSA-N. The full InChI is InChI=1S/C15H20ClN4O9P/c1-3-27-13(23)14(30(24,25)26)28-4-7-9(21)10(22)12(29-7)20-5-17-8-6(2)18-15(16)19-11(8)20/h5,7,9-10,12,14,21-22H,3-4H2,1-2H3,(H2,24,25,26)/t7-,9-,10-,12-,14-/m1/s1.

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

[(1R)-1-[[(2R,3S,4R,5R)-5-(2-chloro-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid has a molecular weight of 466.77 g/mol, XLogP of -0.51, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2R,3S,4R,5R)-5-(2-chloro-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 118469629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).