2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(4-phenylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid

C28H25ClN6O6S — CID 155415265

About 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(4-phenylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid

2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(4-phenylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid (PubChem CID 155415265) has the molecular formula C28H25ClN6O6S and a molecular weight of 609.06 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(4-phenylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(4-phenylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid
• PubChem CID: 155415265
• Molecular Formula: C28H25ClN6O6S
• Molecular Weight: 609.06 g/mol
• Exact Mass: 608.12
• IUPAC Name: 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(4-phenylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid
• SMILES: Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2ccc(-c3ccccc3)cc2)(C(=O)O)c2cscn2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C28H25ClN6O6S/c29-27-33-23(30)20-24(34-27)35(13-31-20)25-22(37)21(36)18(41-25)11-40-28(26(38)39,19-12-42-14-32-19)10-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,12-14,18,21-22,25,36-37H,10-11H2,(H,38,39)(H2,30,33,34)/t18-,21-,22-,25-,28?/m1/s1
• InChIKey: SDRQDFVCQXLEHU-RJDAIHHJSA-N
• XLogP: 3.04
• TPSA: 178.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.06
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(4-phenylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid (CID 155415265) is 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(4-phenylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid.

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

The canonical SMILES for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(4-phenylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid is Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2ccc(-c3ccccc3)cc2)(C(=O)O)c2cscn2)[C@@H](O)[C@H]1O.

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

The InChIKey is SDRQDFVCQXLEHU-RJDAIHHJSA-N. The full InChI is InChI=1S/C28H25ClN6O6S/c29-27-33-23(30)20-24(34-27)35(13-31-20)25-22(37)21(36)18(41-25)11-40-28(26(38)39,19-12-42-14-32-19)10-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,12-14,18,21-22,25,36-37H,10-11H2,(H,38,39)(H2,30,33,34)/t18-,21-,22-,25-,28?/m1/s1.

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

2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(4-phenylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid has a molecular weight of 609.06 g/mol, XLogP of 3.04, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(4-phenylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid is sourced from PubChem (CID 155415265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).