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

C17H24ClN4O10P — CID 144952551

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

[(1S)-1-[[(2R,3S,4R,5R)-5-(2-chloro-6-ethoxypurin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid (PubChem CID 144952551) has the molecular formula C17H24ClN4O10P and a molecular weight of 510.82 g/mol. Its IUPAC name is [(1S)-1-[[(2R,3S,4R,5R)-5-(2-chloro-6-ethoxypurin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [(1S)-1-[[(2R,3S,4R,5R)-5-(2-chloro-6-ethoxypurin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
• PubChem CID: 144952551
• Molecular Formula: C17H24ClN4O10P
• Molecular Weight: 510.82 g/mol
• Exact Mass: 510.09
• IUPAC Name: [(1S)-1-[[(2R,3S,4R,5R)-5-(2-chloro-6-ethoxypurin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
• SMILES: CCOC(=O)[C@@H](OC[C@H]1O[C@@H](n2cnc3c(OCC)nc(Cl)nc32)[C@H](O)[C@@H]1OC)P(=O)(O)O
• InChI: InChI=1S/C17H24ClN4O10P/c1-4-29-13-9-12(20-17(18)21-13)22(7-19-9)14-10(23)11(28-3)8(32-14)6-31-16(33(25,26)27)15(24)30-5-2/h7-8,10-11,14,16,23H,4-6H2,1-3H3,(H2,25,26,27)/t8-,10-,11-,14-,16+/m1/s1
• InChIKey: LDPGRVGVIFYUEB-LXJHAEHTSA-N
• XLogP: 0.24
• TPSA: 184.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.82
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	3
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 [(1S)-1-[[(2R,3S,4R,5R)-5-(2-chloro-6-ethoxypurin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

The IUPAC name of [(1S)-1-[[(2R,3S,4R,5R)-5-(2-chloro-6-ethoxypurin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid (CID 144952551) is [(1S)-1-[[(2R,3S,4R,5R)-5-(2-chloro-6-ethoxypurin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid.

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

The canonical SMILES for [(1S)-1-[[(2R,3S,4R,5R)-5-(2-chloro-6-ethoxypurin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid is CCOC(=O)[C@@H](OC[C@H]1O[C@@H](n2cnc3c(OCC)nc(Cl)nc32)[C@H](O)[C@@H]1OC)P(=O)(O)O.

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

The InChIKey is LDPGRVGVIFYUEB-LXJHAEHTSA-N. The full InChI is InChI=1S/C17H24ClN4O10P/c1-4-29-13-9-12(20-17(18)21-13)22(7-19-9)14-10(23)11(28-3)8(32-14)6-31-16(33(25,26)27)15(24)30-5-2/h7-8,10-11,14,16,23H,4-6H2,1-3H3,(H2,25,26,27)/t8-,10-,11-,14-,16+/m1/s1.

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

[(1S)-1-[[(2R,3S,4R,5R)-5-(2-chloro-6-ethoxypurin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid has a molecular weight of 510.82 g/mol, XLogP of 0.24, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[[(2R,3S,4R,5R)-5-(2-chloro-6-ethoxypurin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 144952551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).