[1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-2-phenylmethoxyethyl]phosphonic acid

C19H21ClN5O9P — CID 156529350

About [1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-2-phenylmethoxyethyl]phosphonic acid

[1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-2-phenylmethoxyethyl]phosphonic acid (PubChem CID 156529350) has the molecular formula C19H21ClN5O9P and a molecular weight of 529.83 g/mol. Its IUPAC name is [1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-2-phenylmethoxyethyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-2-phenylmethoxyethyl]phosphonic acid
• PubChem CID: 156529350
• Molecular Formula: C19H21ClN5O9P
• Molecular Weight: 529.83 g/mol
• Exact Mass: 529.08
• IUPAC Name: [1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-2-phenylmethoxyethyl]phosphonic acid
• SMILES: Nc1nc(Cl)nc2c1ncn2C1O[C@H](COC(C(=O)OCc2ccccc2)P(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C19H21ClN5O9P/c20-19-23-14(21)11-15(24-19)25(8-22-11)16-13(27)12(26)10(34-16)7-33-18(35(29,30)31)17(28)32-6-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,18,26-27H,6-7H2,(H2,21,23,24)(H2,29,30,31)/t10-,12-,13-,16?,18?/m1/s1
• InChIKey: LHZBFAKFRKQRCT-QEIJTKSASA-N
• XLogP: -0.06
• TPSA: 212.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.83
LogP ≤ 5	-0.06
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-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-2-phenylmethoxyethyl]phosphonic acid?

The IUPAC name of [1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-2-phenylmethoxyethyl]phosphonic acid (CID 156529350) is [1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-2-phenylmethoxyethyl]phosphonic acid.

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

The canonical SMILES for [1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-2-phenylmethoxyethyl]phosphonic acid is Nc1nc(Cl)nc2c1ncn2C1O[C@H](COC(C(=O)OCc2ccccc2)P(=O)(O)O)[C@@H](O)[C@H]1O.

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

The InChIKey is LHZBFAKFRKQRCT-QEIJTKSASA-N. The full InChI is InChI=1S/C19H21ClN5O9P/c20-19-23-14(21)11-15(24-19)25(8-22-11)16-13(27)12(26)10(34-16)7-33-18(35(29,30)31)17(28)32-6-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,18,26-27H,6-7H2,(H2,21,23,24)(H2,29,30,31)/t10-,12-,13-,16?,18?/m1/s1.

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

[1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-2-phenylmethoxyethyl]phosphonic acid has a molecular weight of 529.83 g/mol, XLogP of -0.06, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-2-phenylmethoxyethyl]phosphonic acid is sourced from PubChem (CID 156529350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).