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)propanoate

C16H19ClFN9O5 — CID 154989202

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)propanoate

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)propanoate (PubChem CID 154989202) has the molecular formula C16H19ClFN9O5 and a molecular weight of 471.84 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)propanoate.

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)propanoate
• PubChem CID: 154989202
• Molecular Formula: C16H19ClFN9O5
• Molecular Weight: 471.84 g/mol
• Exact Mass: 471.12
• 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)propanoate
• SMILES: CCOC(=O)C(C)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1O)c1nn[nH]n1
• InChI: InChI=1S/C16H19ClFN9O5/c1-3-30-14(29)16(2,13-23-25-26-24-13)31-4-6-9(28)7(18)12(32-6)27-5-20-8-10(19)21-15(17)22-11(8)27/h5-7,9,12,28H,3-4H2,1-2H3,(H2,19,21,22)(H,23,24,25,26)/t6-,7+,9-,12-,16?/m1/s1
• InChIKey: XVCKHXWUTYWWAH-WSMYANLXSA-N
• XLogP: -0.33
• TPSA: 189.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.84
LogP ≤ 5	-0.33
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)propanoate?

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)propanoate (CID 154989202) 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)propanoate.

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)propanoate?

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)propanoate is CCOC(=O)C(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)propanoate?

The InChIKey is XVCKHXWUTYWWAH-WSMYANLXSA-N. The full InChI is InChI=1S/C16H19ClFN9O5/c1-3-30-14(29)16(2,13-23-25-26-24-13)31-4-6-9(28)7(18)12(32-6)27-5-20-8-10(19)21-15(17)22-11(8)27/h5-7,9,12,28H,3-4H2,1-2H3,(H2,19,21,22)(H,23,24,25,26)/t6-,7+,9-,12-,16?/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)propanoate?

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)propanoate has a molecular weight of 471.84 g/mol, XLogP of -0.33, 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)propanoate is sourced from PubChem (CID 154989202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).