2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(5-methyl-1,2-oxazol-3-yl)-3-phenylpropanoic acid

C23H23ClN6O7 — CID 155415312

About 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(5-methyl-1,2-oxazol-3-yl)-3-phenylpropanoic acid

2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(5-methyl-1,2-oxazol-3-yl)-3-phenylpropanoic acid (PubChem CID 155415312) has the molecular formula C23H23ClN6O7 and a molecular weight of 530.93 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(5-methyl-1,2-oxazol-3-yl)-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(5-methyl-1,2-oxazol-3-yl)-3-phenylpropanoic acid
• PubChem CID: 155415312
• Molecular Formula: C23H23ClN6O7
• Molecular Weight: 530.93 g/mol
• Exact Mass: 530.13
• IUPAC Name: 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(5-methyl-1,2-oxazol-3-yl)-3-phenylpropanoic acid
• SMILES: Cc1cc(C(Cc2ccccc2)(OC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@H](O)[C@@H]2O)C(=O)O)no1
• InChI: InChI=1S/C23H23ClN6O7/c1-11-7-14(29-37-11)23(21(33)34,8-12-5-3-2-4-6-12)35-9-13-16(31)17(32)20(36-13)30-10-26-15-18(25)27-22(24)28-19(15)30/h2-7,10,13,16-17,20,31-32H,8-9H2,1H3,(H,33,34)(H2,25,27,28)/t13-,16-,17-,20-,23?/m1/s1
• InChIKey: CEBBCRRINHNXSF-GFYQZYKNSA-N
• XLogP: 1.22
• TPSA: 191.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.93
LogP ≤ 5	1.22
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]-2-(5-methyl-1,2-oxazol-3-yl)-3-phenylpropanoic acid?

The IUPAC name of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(5-methyl-1,2-oxazol-3-yl)-3-phenylpropanoic acid (CID 155415312) is 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(5-methyl-1,2-oxazol-3-yl)-3-phenylpropanoic 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]-2-(5-methyl-1,2-oxazol-3-yl)-3-phenylpropanoic acid?

The canonical SMILES for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(5-methyl-1,2-oxazol-3-yl)-3-phenylpropanoic acid is Cc1cc(C(Cc2ccccc2)(OC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@H](O)[C@@H]2O)C(=O)O)no1.

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

The InChIKey is CEBBCRRINHNXSF-GFYQZYKNSA-N. The full InChI is InChI=1S/C23H23ClN6O7/c1-11-7-14(29-37-11)23(21(33)34,8-12-5-3-2-4-6-12)35-9-13-16(31)17(32)20(36-13)30-10-26-15-18(25)27-22(24)28-19(15)30/h2-7,10,13,16-17,20,31-32H,8-9H2,1H3,(H,33,34)(H2,25,27,28)/t13-,16-,17-,20-,23?/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]-2-(5-methyl-1,2-oxazol-3-yl)-3-phenylpropanoic acid?

2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(5-methyl-1,2-oxazol-3-yl)-3-phenylpropanoic acid has a molecular weight of 530.93 g/mol, XLogP of 1.22, 8 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]-2-(5-methyl-1,2-oxazol-3-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 155415312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).