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

C30H30N6O6S — CID 167626273

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

(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-methyl-1,3-thiazol-4-yl)-3-(4-phenylphenyl)propanoic acid (PubChem CID 167626273) has the molecular formula C30H30N6O6S and a molecular weight of 602.67 g/mol. Its IUPAC name is (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-methyl-1,3-thiazol-4-yl)-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-methyl-1,3-thiazol-4-yl)-3-(4-phenylphenyl)propanoic acid
• PubChem CID: 167626273
• Molecular Formula: C30H30N6O6S
• Molecular Weight: 602.67 g/mol
• Exact Mass: 602.19
• IUPAC Name: (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-methyl-1,3-thiazol-4-yl)-3-(4-phenylphenyl)propanoic acid
• SMILES: Cc1nc(N)c2ncn([C@@H]3O[C@H](CO[C@](Cc4ccc(-c5ccccc5)cc4)(C(=O)O)c4csc(C)n4)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C30H30N6O6S/c1-16-33-26(31)23-27(34-16)36(15-32-23)28-25(38)24(37)21(42-28)13-41-30(29(39)40,22-14-43-17(2)35-22)12-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-11,14-15,21,24-25,28,37-38H,12-13H2,1-2H3,(H,39,40)(H2,31,33,34)/t21-,24-,25-,28-,30+/m1/s1
• InChIKey: LVLQBSIKBZOXGL-COLIANHNSA-N
• XLogP: 3.01
• TPSA: 178.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.67
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-methyl-1,3-thiazol-4-yl)-3-(4-phenylphenyl)propanoic acid (CID 167626273) is (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-methyl-1,3-thiazol-4-yl)-3-(4-phenylphenyl)propanoic acid.

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

The canonical SMILES for (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-methyl-1,3-thiazol-4-yl)-3-(4-phenylphenyl)propanoic acid is Cc1nc(N)c2ncn([C@@H]3O[C@H](CO[C@](Cc4ccc(-c5ccccc5)cc4)(C(=O)O)c4csc(C)n4)[C@@H](O)[C@H]3O)c2n1.

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

The InChIKey is LVLQBSIKBZOXGL-COLIANHNSA-N. The full InChI is InChI=1S/C30H30N6O6S/c1-16-33-26(31)23-27(34-16)36(15-32-23)28-25(38)24(37)21(42-28)13-41-30(29(39)40,22-14-43-17(2)35-22)12-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-11,14-15,21,24-25,28,37-38H,12-13H2,1-2H3,(H,39,40)(H2,31,33,34)/t21-,24-,25-,28-,30+/m1/s1.

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

(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-methyl-1,3-thiazol-4-yl)-3-(4-phenylphenyl)propanoic acid has a molecular weight of 602.67 g/mol, XLogP of 3.01, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-methyl-1,3-thiazol-4-yl)-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 167626273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).