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)butanoate

C17H21ClFN9O5 — CID 135197440

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)butanoate

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)butanoate (PubChem CID 135197440) has the molecular formula C17H21ClFN9O5 and a molecular weight of 485.86 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)butanoate.

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)butanoate
• PubChem CID: 135197440
• Molecular Formula: C17H21ClFN9O5
• Molecular Weight: 485.86 g/mol
• Exact Mass: 485.13
• 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)butanoate
• SMILES: CCOC(=O)C(CC)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O)c1nn[nH]n1
• InChI: InChI=1S/C17H21ClFN9O5/c1-3-17(15(30)31-4-2,14-24-26-27-25-14)32-5-7-10(29)8(19)13(33-7)28-6-21-9-11(20)22-16(18)23-12(9)28/h6-8,10,13,29H,3-5H2,1-2H3,(H2,20,22,23)(H,24,25,26,27)/t7-,8+,10-,13-,17?/m1/s1
• InChIKey: HVDAXAHROXIHRY-ZTUKAXBVSA-N
• XLogP: 0.06
• TPSA: 189.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.86
LogP ≤ 5	0.06
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)butanoate?

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)butanoate (CID 135197440) 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)butanoate.

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)butanoate?

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)butanoate is CCOC(=O)C(CC)(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)butanoate?

The InChIKey is HVDAXAHROXIHRY-ZTUKAXBVSA-N. The full InChI is InChI=1S/C17H21ClFN9O5/c1-3-17(15(30)31-4-2,14-24-26-27-25-14)32-5-7-10(29)8(19)13(33-7)28-6-21-9-11(20)22-16(18)23-12(9)28/h6-8,10,13,29H,3-5H2,1-2H3,(H2,20,22,23)(H,24,25,26,27)/t7-,8+,10-,13-,17?/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)butanoate?

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)butanoate has a molecular weight of 485.86 g/mol, XLogP of 0.06, 8 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)butanoate is sourced from PubChem (CID 135197440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).