2-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)propanedioic acid

C24H21ClFN5O7 — CID 142302785

About 2-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)propanedioic acid

2-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)propanedioic acid (PubChem CID 142302785) has the molecular formula C24H21ClFN5O7 and a molecular weight of 545.91 g/mol. Its IUPAC name is 2-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)propanedioic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)propanedioic acid
• PubChem CID: 142302785
• Molecular Formula: C24H21ClFN5O7
• Molecular Weight: 545.91 g/mol
• Exact Mass: 545.11
• IUPAC Name: 2-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)propanedioic acid
• SMILES: Nc1nc(Cl)nc2c1ncn2C1O[C@H](COC(Cc2ccc3ccccc3c2)(C(=O)O)C(=O)O)[C@@H](O)[C@@H]1F
• InChI: InChI=1S/C24H21ClFN5O7/c25-23-29-18(27)16-19(30-23)31(10-28-16)20-15(26)17(32)14(38-20)9-37-24(21(33)34,22(35)36)8-11-5-6-12-3-1-2-4-13(12)7-11/h1-7,10,14-15,17,20,32H,8-9H2,(H,33,34)(H,35,36)(H2,27,29,30)/t14-,15+,17-,20?/m1/s1
• InChIKey: UUBPIDKCVAKRAV-XMLKIIPHSA-N
• XLogP: 1.98
• TPSA: 182.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.91
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)propanedioic acid?

The IUPAC name of 2-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)propanedioic acid (CID 142302785) is 2-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)propanedioic acid.

What is the SMILES notation for 2-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)propanedioic acid?

The canonical SMILES for 2-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)propanedioic acid is Nc1nc(Cl)nc2c1ncn2C1O[C@H](COC(Cc2ccc3ccccc3c2)(C(=O)O)C(=O)O)[C@@H](O)[C@@H]1F.

What is the InChIKey of 2-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)propanedioic acid?

The InChIKey is UUBPIDKCVAKRAV-XMLKIIPHSA-N. The full InChI is InChI=1S/C24H21ClFN5O7/c25-23-29-18(27)16-19(30-23)31(10-28-16)20-15(26)17(32)14(38-20)9-37-24(21(33)34,22(35)36)8-11-5-6-12-3-1-2-4-13(12)7-11/h1-7,10,14-15,17,20,32H,8-9H2,(H,33,34)(H,35,36)(H2,27,29,30)/t14-,15+,17-,20?/m1/s1.

What are the key properties of 2-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)propanedioic acid?

2-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)propanedioic acid has a molecular weight of 545.91 g/mol, XLogP of 1.98, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)propanedioic acid is sourced from PubChem (CID 142302785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).