2-[4-[2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid

C29H22ClFN6O7S — CID 167197901

About 2-[4-[2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid

2-[4-[2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid (PubChem CID 167197901) has the molecular formula C29H22ClFN6O7S and a molecular weight of 653.05 g/mol. Its IUPAC name is 2-[4-[2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid
• PubChem CID: 167197901
• Molecular Formula: C29H22ClFN6O7S
• Molecular Weight: 653.05 g/mol
• Exact Mass: 652.09
• IUPAC Name: 2-[4-[2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid
• SMILES: Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H]2C(OC(Cc3ccc(-c4ccccc4C(=O)O)cc3)(C(=O)O)c3cscn3)[C@]2(O)[C@@H]1F
• InChI: InChI=1S/C29H22ClFN6O7S/c30-27-35-22(32)18-23(36-27)37(11-33-18)24-19(31)29(42)20(43-24)21(29)44-28(26(40)41,17-10-45-12-34-17)9-13-5-7-14(8-6-13)15-3-1-2-4-16(15)25(38)39/h1-8,10-12,19-21,24,42H,9H2,(H,38,39)(H,40,41)(H2,32,35,36)/t19-,20-,21?,24-,28?,29+/m1/s1
• InChIKey: WPODQHOJZLXHLF-WTIGZKSQSA-N
• XLogP: 3.47
• TPSA: 195.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.05
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid (CID 167197901) is 2-[4-[2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid is Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H]2C(OC(Cc3ccc(-c4ccccc4C(=O)O)cc3)(C(=O)O)c3cscn3)[C@]2(O)[C@@H]1F.

What is the InChIKey of 2-[4-[2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid?

The InChIKey is WPODQHOJZLXHLF-WTIGZKSQSA-N. The full InChI is InChI=1S/C29H22ClFN6O7S/c30-27-35-22(32)18-23(36-27)37(11-33-18)24-19(31)29(42)20(43-24)21(29)44-28(26(40)41,17-10-45-12-34-17)9-13-5-7-14(8-6-13)15-3-1-2-4-16(15)25(38)39/h1-8,10-12,19-21,24,42H,9H2,(H,38,39)(H,40,41)(H2,32,35,36)/t19-,20-,21?,24-,28?,29+/m1/s1.

What are the key properties of 2-[4-[2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid?

2-[4-[2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid has a molecular weight of 653.05 g/mol, XLogP of 3.47, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(1R,3R,4S,5R)-3-(6-amino-2-chloropurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid is sourced from PubChem (CID 167197901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).