ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate

C15H17ClFN9O5 — CID 135197415

About ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate

ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate (PubChem CID 135197415) has the molecular formula C15H17ClFN9O5 and a molecular weight of 457.81 g/mol. Its IUPAC name is ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate
• PubChem CID: 135197415
• Molecular Formula: C15H17ClFN9O5
• Molecular Weight: 457.81 g/mol
• Exact Mass: 457.10
• IUPAC Name: ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate
• SMILES: CCOC(=O)C(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O)c1nn[nH]n1
• InChI: InChI=1S/C15H17ClFN9O5/c1-2-29-14(28)9(11-22-24-25-23-11)30-3-5-8(27)6(17)13(31-5)26-4-19-7-10(18)20-15(16)21-12(7)26/h4-6,8-9,13,27H,2-3H2,1H3,(H2,18,20,21)(H,22,23,24,25)/t5-,6+,8-,9?,13-/m1/s1
• InChIKey: AMXMEQSPKLHPSY-OMPXAWPJSA-N
• XLogP: -0.51
• TPSA: 189.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.81
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate?

The IUPAC name of ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate (CID 135197415) is ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate.

What is the SMILES notation for ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate?

The canonical SMILES for ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate is CCOC(=O)C(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O)c1nn[nH]n1.

What is the InChIKey of ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate?

The InChIKey is AMXMEQSPKLHPSY-OMPXAWPJSA-N. The full InChI is InChI=1S/C15H17ClFN9O5/c1-2-29-14(28)9(11-22-24-25-23-11)30-3-5-8(27)6(17)13(31-5)26-4-19-7-10(18)20-15(16)21-12(7)26/h4-6,8-9,13,27H,2-3H2,1H3,(H2,18,20,21)(H,22,23,24,25)/t5-,6+,8-,9?,13-/m1/s1.

What are the key properties of ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate?

ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate has a molecular weight of 457.81 g/mol, XLogP of -0.51, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate is sourced from PubChem (CID 135197415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).