4-[4-[(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid;4-[4-[(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid

C58H50Cl2N12O16S2 — CID 167581449

About 4-[4-[(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid;4-[4-[(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid

4-[4-[(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid;4-[4-[(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid (PubChem CID 167581449) has the molecular formula C58H50Cl2N12O16S2 and a molecular weight of 1306.15 g/mol. Its IUPAC name is 4-[4-[(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid;4-[4-[(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid;4-[4-[(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid
• PubChem CID: 167581449
• Molecular Formula: C58H50Cl2N12O16S2
• Molecular Weight: 1306.15 g/mol
• Exact Mass: 1304.23
• IUPAC Name: 4-[4-[(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid;4-[4-[(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid
• SMILES: Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[C@@](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)(C(=O)O)c2cscn2)[C@@H](O)[C@H]1O.Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[C@](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)(C(=O)O)c2cscn2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/2C29H25ClN6O8S/c2*30-28-34-23(31)20-24(35-28)36(12-32-20)25-22(38)21(37)18(44-25)10-43-29(27(41)42,19-11-45-13-33-19)9-14-1-3-15(4-2-14)16-5-7-17(8-6-16)26(39)40/h2*1-8,11-13,18,21-22,25,37-38H,9-10H2,(H,39,40)(H,41,42)(H2,31,34,35)/t18-,21-,22-,25-,29+;18-,21-,22-,25-,29-/m11/s1
• InChIKey: HFNYJYPGJNYJCL-RIWHABNDSA-N
• XLogP: 5.48
• TPSA: 432.06 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1306.15
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid;4-[4-[(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid?

The IUPAC name of 4-[4-[(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid;4-[4-[(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid (CID 167581449) is 4-[4-[(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid;4-[4-[(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid.

What is the SMILES notation for 4-[4-[(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid;4-[4-[(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid?

The canonical SMILES for 4-[4-[(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid;4-[4-[(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid is Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[C@@](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)(C(=O)O)c2cscn2)[C@@H](O)[C@H]1O.Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[C@](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)(C(=O)O)c2cscn2)[C@@H](O)[C@H]1O.

What is the InChIKey of 4-[4-[(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid;4-[4-[(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid?

The InChIKey is HFNYJYPGJNYJCL-RIWHABNDSA-N. The full InChI is InChI=1S/2C29H25ClN6O8S/c2*30-28-34-23(31)20-24(35-28)36(12-32-20)25-22(38)21(37)18(44-25)10-43-29(27(41)42,19-11-45-13-33-19)9-14-1-3-15(4-2-14)16-5-7-17(8-6-16)26(39)40/h2*1-8,11-13,18,21-22,25,37-38H,9-10H2,(H,39,40)(H,41,42)(H2,31,34,35)/t18-,21-,22-,25-,29+;18-,21-,22-,25-,29-/m11/s1.

What are the key properties of 4-[4-[(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid;4-[4-[(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid?

4-[4-[(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid;4-[4-[(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid has a molecular weight of 1306.15 g/mol, XLogP of 5.48, 20 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid;4-[4-[(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-carboxy-2-(1,3-thiazol-4-yl)ethyl]phenyl]benzoic acid is sourced from PubChem (CID 167581449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).