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

C29H23ClN6O8S — CID 167197909

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

4-[4-[(2S)-2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid (PubChem CID 167197909) has the molecular formula C29H23ClN6O8S and a molecular weight of 651.06 g/mol. Its IUPAC name is 4-[4-[(2S)-2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-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: 4-[4-[(2S)-2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid
• PubChem CID: 167197909
• Molecular Formula: C29H23ClN6O8S
• Molecular Weight: 651.06 g/mol
• Exact Mass: 650.10
• IUPAC Name: 4-[4-[(2S)-2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-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(O[C@](Cc3ccc(-c4ccc(C(=O)O)cc4)cc3)(C(=O)O)c3cscn3)[C@]2(O)[C@H]1O
• InChI: InChI=1S/C29H23ClN6O8S/c30-27-34-22(31)18-23(35-27)36(11-32-18)24-19(37)29(42)20(43-24)21(29)44-28(26(40)41,17-10-45-12-33-17)9-13-1-3-14(4-2-13)15-5-7-16(8-6-15)25(38)39/h1-8,10-12,19-21,24,37,42H,9H2,(H,38,39)(H,40,41)(H2,31,34,35)/t19-,20+,21?,24+,28-,29-/m0/s1
• InChIKey: VFYFONPZGKCRME-DUYSUSFUSA-N
• XLogP: 2.49
• TPSA: 216.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.06
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-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 4-[4-[(2S)-2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid (CID 167197909) is 4-[4-[(2S)-2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-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 4-[4-[(2S)-2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-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 4-[4-[(2S)-2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-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(O[C@](Cc3ccc(-c4ccc(C(=O)O)cc4)cc3)(C(=O)O)c3cscn3)[C@]2(O)[C@H]1O.

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

The InChIKey is VFYFONPZGKCRME-DUYSUSFUSA-N. The full InChI is InChI=1S/C29H23ClN6O8S/c30-27-34-22(31)18-23(35-27)36(11-32-18)24-19(37)29(42)20(43-24)21(29)44-28(26(40)41,17-10-45-12-33-17)9-13-1-3-14(4-2-13)15-5-7-16(8-6-15)25(38)39/h1-8,10-12,19-21,24,37,42H,9H2,(H,38,39)(H,40,41)(H2,31,34,35)/t19-,20+,21?,24+,28-,29-/m0/s1.

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

4-[4-[(2S)-2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-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 651.06 g/mol, XLogP of 2.49, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2S)-2-[[(1R,3R,4R,5R)-3-(6-amino-2-chloropurin-9-yl)-4,5-dihydroxy-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 167197909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).