2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-carboxy-2-methyl-1H-pyrazol-2-ium-5-yl)methyl]propanedioic acid

C19H20ClFN7O9+ — CID 166562496

About 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-carboxy-2-methyl-1H-pyrazol-2-ium-5-yl)methyl]propanedioic acid

2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-carboxy-2-methyl-1H-pyrazol-2-ium-5-yl)methyl]propanedioic acid (PubChem CID 166562496) has the molecular formula C19H20ClFN7O9+ and a molecular weight of 544.86 g/mol. Its IUPAC name is 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-carboxy-2-methyl-1H-pyrazol-2-ium-5-yl)methyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-carboxy-2-methyl-1H-pyrazol-2-ium-5-yl)methyl]propanedioic acid
• PubChem CID: 166562496
• Molecular Formula: C19H20ClFN7O9+
• Molecular Weight: 544.86 g/mol
• Exact Mass: 544.10
• IUPAC Name: 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-carboxy-2-methyl-1H-pyrazol-2-ium-5-yl)methyl]propanedioic acid
• SMILES: C[n+]1[nH]c(CC(OC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@@H](F)[C@@H]2O)(C(=O)O)C(=O)O)cc1C(=O)O
• InChI: InChI=1S/C19H19ClFN7O9/c1-27-7(15(30)31)2-6(26-27)3-19(16(32)33,17(34)35)36-4-8-11(29)9(21)14(37-8)28-5-23-10-12(22)24-18(20)25-13(10)28/h2,5,8-9,11,14,29H,3-4H2,1H3,(H5,22,24,25,30,31,32,33,34,35)/p+1/t8-,9+,11-,14-/m1/s1
• InChIKey: BEEYMEGAOSAXQX-SZRLZVLASA-O
• XLogP: -1.32
• TPSA: 239.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	544.86
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-carboxy-2-methyl-1H-pyrazol-2-ium-5-yl)methyl]propanedioic acid?

The IUPAC name of 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-carboxy-2-methyl-1H-pyrazol-2-ium-5-yl)methyl]propanedioic acid (CID 166562496) is 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-carboxy-2-methyl-1H-pyrazol-2-ium-5-yl)methyl]propanedioic acid.

What is the SMILES notation for 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-carboxy-2-methyl-1H-pyrazol-2-ium-5-yl)methyl]propanedioic acid?

The canonical SMILES for 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-carboxy-2-methyl-1H-pyrazol-2-ium-5-yl)methyl]propanedioic acid is C[n+]1[nH]c(CC(OC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@@H](F)[C@@H]2O)(C(=O)O)C(=O)O)cc1C(=O)O.

What is the InChIKey of 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-carboxy-2-methyl-1H-pyrazol-2-ium-5-yl)methyl]propanedioic acid?

The InChIKey is BEEYMEGAOSAXQX-SZRLZVLASA-O. The full InChI is InChI=1S/C19H19ClFN7O9/c1-27-7(15(30)31)2-6(26-27)3-19(16(32)33,17(34)35)36-4-8-11(29)9(21)14(37-8)28-5-23-10-12(22)24-18(20)25-13(10)28/h2,5,8-9,11,14,29H,3-4H2,1H3,(H5,22,24,25,30,31,32,33,34,35)/p+1/t8-,9+,11-,14-/m1/s1.

What are the key properties of 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-carboxy-2-methyl-1H-pyrazol-2-ium-5-yl)methyl]propanedioic acid?

2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-carboxy-2-methyl-1H-pyrazol-2-ium-5-yl)methyl]propanedioic acid has a molecular weight of 544.86 g/mol, XLogP of -1.32, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-carboxy-2-methyl-1H-pyrazol-2-ium-5-yl)methyl]propanedioic acid is sourced from PubChem (CID 166562496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).