(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(1H-1,2,4-triazol-5-yl)propanoic acid

C22H24N8O6 — CID 167535107

About (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(1H-1,2,4-triazol-5-yl)propanoic acid

(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(1H-1,2,4-triazol-5-yl)propanoic acid (PubChem CID 167535107) has the molecular formula C22H24N8O6 and a molecular weight of 496.48 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]-3-phenyl-2-(1H-1,2,4-triazol-5-yl)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]-3-phenyl-2-(1H-1,2,4-triazol-5-yl)propanoic acid
• PubChem CID: 167535107
• Molecular Formula: C22H24N8O6
• Molecular Weight: 496.48 g/mol
• Exact Mass: 496.18
• IUPAC Name: (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(1H-1,2,4-triazol-5-yl)propanoic acid
• SMILES: Cc1nc(N)c2ncn([C@@H]3O[C@H](CO[C@](Cc4ccccc4)(C(=O)O)c4ncn[nH]4)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C22H24N8O6/c1-11-27-17(23)14-18(28-11)30(10-25-14)19-16(32)15(31)13(36-19)8-35-22(21(33)34,20-24-9-26-29-20)7-12-5-3-2-4-6-12/h2-6,9-10,13,15-16,19,31-32H,7-8H2,1H3,(H,33,34)(H2,23,27,28)(H,24,26,29)/t13-,15-,16-,19-,22+/m1/s1
• InChIKey: NIGAQUNJHXDTIU-DNSCUGLOSA-N
• XLogP: -0.31
• TPSA: 207.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.48
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	5
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]-3-phenyl-2-(1H-1,2,4-triazol-5-yl)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]-3-phenyl-2-(1H-1,2,4-triazol-5-yl)propanoic acid (CID 167535107) is (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(1H-1,2,4-triazol-5-yl)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]-3-phenyl-2-(1H-1,2,4-triazol-5-yl)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]-3-phenyl-2-(1H-1,2,4-triazol-5-yl)propanoic acid is Cc1nc(N)c2ncn([C@@H]3O[C@H](CO[C@](Cc4ccccc4)(C(=O)O)c4ncn[nH]4)[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]-3-phenyl-2-(1H-1,2,4-triazol-5-yl)propanoic acid?

The InChIKey is NIGAQUNJHXDTIU-DNSCUGLOSA-N. The full InChI is InChI=1S/C22H24N8O6/c1-11-27-17(23)14-18(28-11)30(10-25-14)19-16(32)15(31)13(36-19)8-35-22(21(33)34,20-24-9-26-29-20)7-12-5-3-2-4-6-12/h2-6,9-10,13,15-16,19,31-32H,7-8H2,1H3,(H,33,34)(H2,23,27,28)(H,24,26,29)/t13-,15-,16-,19-,22+/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]-3-phenyl-2-(1H-1,2,4-triazol-5-yl)propanoic acid?

(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(1H-1,2,4-triazol-5-yl)propanoic acid has a molecular weight of 496.48 g/mol, XLogP of -0.31, 8 rotatable bonds, 5 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]-3-phenyl-2-(1H-1,2,4-triazol-5-yl)propanoic acid is sourced from PubChem (CID 167535107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).