2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxy-2-fluorophenyl)methyl]propanedioic acid

C21H18ClF2N5O9 — CID 163482359

About 2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxy-2-fluorophenyl)methyl]propanedioic acid

2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxy-2-fluorophenyl)methyl]propanedioic acid (PubChem CID 163482359) has the molecular formula C21H18ClF2N5O9 and a molecular weight of 557.85 g/mol. Its IUPAC name is 2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxy-2-fluorophenyl)methyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxy-2-fluorophenyl)methyl]propanedioic acid
• PubChem CID: 163482359
• Molecular Formula: C21H18ClF2N5O9
• Molecular Weight: 557.85 g/mol
• Exact Mass: 557.08
• IUPAC Name: 2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxy-2-fluorophenyl)methyl]propanedioic acid
• SMILES: Nc1nc(Cl)nc2c1ncn2[C@@]1(F)CO[C@H](COC(Cc2ccc(C(=O)O)cc2F)(C(=O)O)C(=O)O)[C@H]1O
• InChI: InChI=1S/C21H18ClF2N5O9/c22-19-27-14(25)12-15(28-19)29(7-26-12)21(24)6-37-11(13(21)30)5-38-20(17(33)34,18(35)36)4-9-2-1-8(16(31)32)3-10(9)23/h1-3,7,11,13,30H,4-6H2,(H,31,32)(H,33,34)(H,35,36)(H2,25,27,28)/t11-,13-,21+/m1/s1
• InChIKey: CFQSYGRCRKLWTH-FTFVXWMISA-N
• XLogP: 0.45
• TPSA: 220.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.85
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxy-2-fluorophenyl)methyl]propanedioic acid?

The IUPAC name of 2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxy-2-fluorophenyl)methyl]propanedioic acid (CID 163482359) is 2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxy-2-fluorophenyl)methyl]propanedioic acid.

What is the SMILES notation for 2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxy-2-fluorophenyl)methyl]propanedioic acid?

The canonical SMILES for 2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxy-2-fluorophenyl)methyl]propanedioic acid is Nc1nc(Cl)nc2c1ncn2[C@@]1(F)CO[C@H](COC(Cc2ccc(C(=O)O)cc2F)(C(=O)O)C(=O)O)[C@H]1O.

What is the InChIKey of 2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxy-2-fluorophenyl)methyl]propanedioic acid?

The InChIKey is CFQSYGRCRKLWTH-FTFVXWMISA-N. The full InChI is InChI=1S/C21H18ClF2N5O9/c22-19-27-14(25)12-15(28-19)29(7-26-12)21(24)6-37-11(13(21)30)5-38-20(17(33)34,18(35)36)4-9-2-1-8(16(31)32)3-10(9)23/h1-3,7,11,13,30H,4-6H2,(H,31,32)(H,33,34)(H,35,36)(H2,25,27,28)/t11-,13-,21+/m1/s1.

What are the key properties of 2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxy-2-fluorophenyl)methyl]propanedioic acid?

2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxy-2-fluorophenyl)methyl]propanedioic acid has a molecular weight of 557.85 g/mol, XLogP of 0.45, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R,4R)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-carboxy-2-fluorophenyl)methyl]propanedioic acid is sourced from PubChem (CID 163482359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).